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At least 163 records · Page 9

Semiclassical S-matrix theory of vibrationally inelastic collisions between two diatomic molecules

We derive a semiclassical S matrix for vibrationally inelastic collisions between two diatomic molecules, assuming a collinear geometry. Our theory incorporates a quantum mechanical superposition principle with classical dynamics and, as such, is an extension of the atom-diatomic molecule theory of Miller. The several approximations to the S matrix differ in the complexity with which the interference between various classical trajectories is treated. We report numerical calculations for H2-D2 and D2-D2 collisions based on two different interaction potentials. The cruder approximations yield transition probabilities which agree with exact quantum mechanical results to within a factor of 2. More sophisticated approximations to the S matrix yield excellent quantitative agreement with the quantum calculations.

Cohen, S. C.↗

Theory of molecular rate processes in the presence of intense laser radiation

The present paper deals with the influence of intense laser radiation on gas-phase molecular rate processes. Representations of the radiation field, the particle system, and the interaction involving these two entities are discussed from a general rather than abstract point of view. The theoretical methods applied are outlined, and the formalism employed is illustrated by application to a variety of specific processes. Quantum mechanical and semiclassical treatments of representative atom-atom and atom-diatom collision processes in the presence of a field are examined, and examples of bound-continuum processes and heterogeneous catalysis are discussed within the framework of both quantum-mechanical and semiclassical theories.

George, T. F.↗

Theoretical calculations on the electron absorption spectra of selected Polycyclic Aromatic Hydrocarbons (PAH) and derivatives

As a theoretical component of the joint effort with the laboratory of Dr. Lou Allamandola to search for potential candidates for interstellar organic carbon compound that are responsible for the visible diffuse interstellar absorption bands (DIB's), quantum mechanical calculations were performed on the electron absorption spectra of selected polycyclic aromatic hydrocarbons (PAH) and derivatives. In the completed project, 15 different species of naphthalene, its hydrogen abstraction and addition derivatives, and corresponding cations and anions were studied. Using semiempirical quantum mechanical method INDO/S, the ground electronic state of each species was evaluated with restricted Hartree-Fock scheme and limited configuration interaction. The lowest energy spin state for each species was used for electron absorption calculations. Results indicate that these calculations are accurate enough to reproduce the spectra of naphthalene cation and anion observed in neon matrix. The spectral pattern of the hydrogen abstraction and addition derivatives predicted based on these results indicate that the electron configuration of the pi orbitals of these species is the dominant determinant. A combined list of 19 absorptions calculated from 4500 A to 10,400 A were compiled and suggested as potential candidates that are relevant for the DIB's absorptions. Continued studies on pyrene and derivatives revealed the ground state symmetries and multiplicities of its neutral, anionic, and cationic species. Spectral calculations show that the cation (B(sub 3g)-2) and the anion (A(sub u)-2) are more likely to have low energy absorptions in the regions between 10 kK and 20 kK, similar to naphthalene. These absorptions, together with those to be determined from the hydrogen abstraction and addition derivatives of pyrene, can be used to provide additional candidates and suggest experimental work in the search for interstellar compounds that are responsible for DIB's.

Du, Ping↗

Appendix: Limits on the use of heterodyning and amplification in optical interferometry

The development of optical fibers, lasers, and mixers at optical frequencies has offered the hope that active methods can contribute to optical interferometry. Heterodyning, in particular, looks attractive, even though bandwidths are narrower than one would like at present; one might expect this limitation to lessen as technology develops. That expectation, unfortunately, is not likely to benefit interferometry at optical wavelengths because of the intervention of quantum mechanics and the second law of thermodynamics, as Burke (1985a) pointed out. So much 'second quantization' noise is generated that only at infrared frequencies, somewhere in the 10-100 micron range, can one look forward to heterodyning in any realistic sense. The reason is easily understood. Every amplifier, in the quantum limit, works by stimulated emission, even though this basic truth is not obvious at radio frequencies. This means that there must be spontaneous emission occurring within every amplifier, and Strandberg (1957) showed that this implied a limiting noise temperature, T sub N = h nu/k, for any amplifier. Burke (1969) used this result to demonstrate that, if it were not for this quantum noise, the VLBI method would allow one to tell which slit a photon went through before forming an interference pattern, thus violating basic tenants of quantum mechanics. In essence, the second quantization condition Delta N Delta phi greater than or = 1 saves one from paradox. One can state the conclusion simply: any amplifier produces approximately one photon per Hertz of bandwidth. In optical interferometry, one will certainly want bandwidth in the 10(exp 12) to 10(exp 14) Hz range, and that implies an intolerable cacophony of noise photons. Only at infrared frequencies can one tolerate the quantum noise, where the natural noise background may be high and the mixers are not as efficient as one would hope for. The crossover at present is about 10 or 20 microns, but the boundary will shift to longer wavelengths as noise performance improves. One might guess that ultimately a wavelength of about 100 microns will mark the limit of useful amplification and heterodyning in astronomical aperture synthesis interferometry.

Burke, Bernard F.↗

New Directions in Phthalocyanine Pigments

The objectives were the following: (1) investigation of the synthesis of new phthalocyanines; (2) characterization of the new phthalocyanines synthesized; (3) investigate the properties of the newly synthesized phthalocyanines with emphasis on UV protection of plastics and coatings; and (4) utilize quantum mechanics to evaluate the structural relationships with possible properties and synthetic approaches. The proposed research targeted the synthesis of phthalocyanines containing an aromatic bridge between two phthalocyanine rings. The goal was to synthesize pigments which would protect plastics when exposed to the photodegradation effects of the sun in space. The stability and extended conjugation of the phthalocyanines offer a unique opportunity for energy absorption and numerous radiative and non-radiative energy loss mechanisms. Although the original targeted phthalocyanines were changed early in the project, several new and unique phthalocyanine compounds were prepared. The basic goals of this work were met and some unique and unexpected outcomes of the work were the result of the integral use of quantum mechanics and molecular modeling with the synthetic effort.

Vandemark, Michael R.↗

Optical and infrared lasers

Quantum mechanical predictions for the gain of an optically pumped CW FIR laser are presented for cases in which one or both of the pump and FIR transitions are pressure or Doppler broadened. The results are compared to those based on the rate equation model. Some of the quantum mechanical predictions are verified in CH3OH.

Javan, A.↗

Optical model methods of predicting nuclide production cross sections from heavy ion fragmentation

Quantum mechanical optical potential methods for calculating inclusive isotope and element production cross sections from the fragmenting of heavy nuclei by intermediate- and high-energy protons and heavy ions are presented based upon a modified abrasion-ablation-FSI (frictional spectator interaction) collision model. The abrasion stage is treated as a quantum mechanical knockout process that leaves the residual prefragment in an excited state. Prefragment excitation energies are estimated using a combined liquid drop and FSI method. In ablation the prefragment deexcites by particle and photon emission to produce the final fragment. Contributions from electromagnetic dissociation to single nucleon removal cross sections are incorporated using a Weiszacker-Williams theory that includes electric dipole and electric quadrupole interactions. Estimates of elemental and isotopic production cross sections are in good agreement with published cross section measurements for a variety of projectile-target-beam energy combinations.

NASA Discipline Radiation Health↗

Generation of Antibunched Light by Excited Molecules in a Microcavity Trap

The active microcavity is adopted as an efficient source of non-classical light. By this device, excited by a mode-locked laser at a rate of 100 MHz, single-photons are generated over a single field mode with a nonclassical sub-poissonian distribution. The process of adiabatic recycling within a multi-step Franck-Condon molecular optical-pumping mechanism, characterized in our case by a quantum efficiency very close to one, implies a pump self-regularization process leading to a striking n-squeezing effect. By a replication of the basic single-atom excitation process a beam of quantum photon (Fock states) can be created. The new process represents a significant advance in the modern fields of basic quantum-mechanical investigation, quantum communication and quantum cryptography.

DeMartini, F.↗

Mission Control Operations: Employing a New High Performance Design for Communications Links Supporting Exploration Programs

The planetary exploration programs demand a totally new examination of data multiplexing, digital communications protocols and data transmission principles for both ground and spacecraft operations. Highly adaptive communications devices on‐board and on the ground must provide the greatest possible transmitted data density between deployed crew personnel, spacecraft and ground control teams. Regarding these requirements, this proposal borrows from research into quantum mechanical computing by applying the concept of a qubit, a single bit that represents 16 states, to radio frequency (RF) communications link design for exploration programs. This concept of placing multiple character values into a single data bit can easily make the evolutionary steps needed to meet exploration mission demands. To move the qubit from the quantum mechanical research laboratory into long distance RF data transmission, this proposal utilizes polarization modulation of the RF carrier signal to represent numbers from zero to fifteen. It introduces the concept of a binary‐to‐hexadecimal converter that quickly chops any data stream into 16‐bit words and connects variously polarized feedhorns to a single‐frequency radio transmitter. Further, the concept relies on development of a receiver that uses low‐noise amplifiers and an antenna array to quickly assess carrier polarity and perform hexadecimal to binary conversion. Early testbed experiments using the International Space Station (ISS) as an operations laboratory can be implemented to provide the most cost‐effective return for research investment. The improvement in signal‐to‐noise ratio while supporting greater baseband data rates that could be achieved through this concept justifies its consideration for long‐distance exploration programs.

Jackson, Dan E., Jr.↗

Higher-order quantum entanglement

In quantum mechanics, the general state describing two or more particles is a linear superposition of product states. Such a superposition is called entangled if it cannot be factored into just one product. When only two particles are entangled, the stage is set for Einstein-Podolsky-Rosen (EPR) discussions and Bell's proof that the EPR viewpoint contradicts quantum mechanics. If more than two particles are involved, new possibilities and phenomena arise. For example, the Greenberger, Horne, and Zeilinger (GHZ) disproof of EPR applies. Furthermore, as we point out, with three or more particles even entanglement itself can be an entangled property.

Zeilinger, Anton↗

Algorithmic information theory and the hidden variable question

The admissibility of certain nonlocal hidden-variable theories are explained via information theory. Consider a pair of Stern-Gerlach devices with fixed nonparallel orientations that periodically perform spin measurements on identically prepared pairs of electrons in the singlet spin state. Suppose the outcomes are recorded as binary strings l and r (with l sub n and r sub n denoting their n-length prefixes). The hidden-variable theories considered here require that there exists a recursive function which may be used to transform l sub n into r sub n for any n. This note demonstrates that such a theory cannot reproduce all the statistical predictions of quantum mechanics. Specifically, consider an ensemble of outcome pairs (l,r). From the associated probability measure, the Shannon entropies H sub n and H bar sub n for strings l sub n and pairs (l sub n, r sub n) may be formed. It is shown that such a theory requires that the absolute value of H bar sub n - H sub n be bounded - contrasting the quantum mechanical prediction that it grow with n.

Fuchs, Christopher↗

Computed potential energy surfaces for chemical reactions

Quantum mechanical methods have been used to compute potential energy surfaces for chemical reactions. The reactions studied were among those believed to be important to the NASP and HSR programs and included the recombination of two H atoms with several different third bodies; the reactions in the thermal Zeldovich mechanism; the reactions of H atom with O2, N2, and NO; reactions involved in the thermal De-NO(x) process; and the reaction of CH(squared Pi) with N2 (leading to 'prompt NO'). These potential energy surfaces have been used to compute reaction rate constants and rates of unimolecular decomposition. An additional application was the calculation of transport properties of gases using a semiclassical approximation (and in the case of interactions involving hydrogen inclusion of quantum mechanical effects).

Walch, Stephen P.↗

Threshold Laws for Two-Electron Ejection Processes: A Still Controversial Problem in Atomic Physics

This talk deals with collision processes of the following kind: (a) an ionizing collision of an electron with a neutral atom, (b) a photon incident of a negative ion resulting in two-electron ejection. In both cases the final state is a positive ion and two outgoing electrons, and in principle both processes should be governed by the same form of threshold law. It is generally conceded that this is one of the most difficult basic problems in nonrelativistic quantum mechanics. The standard treatment (due to Wannier) will be briefly reviewed in terms of the derivation of his well- known threshold law for the yield (Q) of positive ions vs. the excess energy (E): Q(sub w) varies as E(exp 1.127...). The derivation is a brilliant analysis based on Newton's equations, leading to the dominance of events in which the two electrons emerge on opposite sides of the residual ion with similar energies. In contrast, I will argue on the basis of quantum mechanical ideas that in the threshold limit the more likely outcome are events in which the electrons emerge with decidedly different energies, leading to a formally different (Coulomb-dipole) threshold law Q(sub CD) varies as E(1 + C sin(alpha ln(E)+mu)]/[ln(E)](exp 2). Additional aspects of that approach will be discussed . Some: experimental results will be presented, and more incisive predictions involving polarized projectiles and targets will be given.

Temkin, Aaron↗

Role of magnetic fields in physics and astrophysics; Proceedings of the Conference, Copenhagen, Denmark, June 5-7, 1974

The papers deal with the role of magnetism in astrophysics and the properties of matter in the presence of unusually large magnetic fields. Topics include a quantum-mechanical treatment of high-energy charged particles radiating in a homogeneous magnetic field, the solution and properties of the Dirac equation for magnetic fields of any strength up to 10 to the 13th power gauss, experimental difficulties encountered and overcome in generating megagauss fields, the effect of strong radiation damping for an ultrarelativistic charge in an external electromagnetic field, magnetic susceptibilities of nuclei and elementary particles, and Compton scattering in strong external electromagnetic fields. Other papers examine static uniform electric and magnetic polarizabilities of the vacuum in arbitrarily strong magnetic fields, quantum-mechanical processes in neutron stars, basic ideas of mean-field magnetohydrodynamics, helical MHD turbulence, relations between cosmic and laboratory plasma physics, and insights into the nature of magnetism provided by relativity and cosmology. Individual items are announced in this issue.

Canuto, V.↗

Resolving Wave-Particle Duality Could Accelerate the Mass Production of Quantum Computers

Quantum computers, hypothesized in 1980s, use concepts of superposition and entanglement phenomena. Although theoretical propositions and associated search algorithms for accurate measurements are being generated, the development of practical quantum computers themselves are advancing very slowly requiring enormous time and investments. The underlying concepts of a quantum computer are not new to the optical domain. However, the crucial enabling concepts of Entanglement and Superposition Principle are remaining clouded under the unresolved postulates, Wave-Particle Duality (WPD), and Wave Packet Reduction (WPR), implicating incompleteness in the interpretations of the mathematical formalism behind Quantum Mechanics. The WPD debate started during late1600 between Newton and Huygens. Young’s resolution of WPD through his double-slit experiment in 1802 was effectively overturned by Einstein’s interpretation of photoelectric effect as due to “indivisible light quanta”. However, Einstein disowned his “light quanta” postulate shortly before his death in1955, even though it had earned him the Nobel Prize. We resolve WPD by synthesizing Newton’s and Maxwell’s concepts and assume atoms do emit quanta but propagate as time-finite exponential pulses. This assumption also resolves WPR for light-matter interaction with the assumption that Schrodinger’s ψ represents atom’s internal dipolar amplitude stimulations. This over-turns Born’s interpretation that ψ only represents the abstract mathematical probability amplitude, rather than the physical “internal amplitude stimulation” of the quantum entity. However, our concept of atomic pulse emission forces us to re-derive the expression for the N-slit grating-spectrometer response since the classical derivation uses CW light, which does not exist. This pulsespectrometric response function strengthens our postulate since the grating response to the exponential pulse appears to be the convolution of a Lorentzian spectrum with the classical CW response function of the grating. The Fourier Transform of an exponential function is Lorentzian and QM predicts spontaneous emission line width to be Lorentzian. Then, conceptually one can extend the grating-expression (with N=2) to get the double-slit pattern. This approach preserves the classical causality that each of the two slits, like the N-signals out of a grating, are physically real and jointly stimulate the quantum detector array at the far field to generate the “Local” cosine fringes. The detector array executes the square modulus operation on its imposed dipolar amplitude stimulation and absorbs the necessary energy to fill up their quantum cups. Hence the double-slit pattern must also be “Local”, just as the N-slit grating spectrum is generated locally at the exit spectral-plane of the spectrometer. This removes the need to believe that “single photons” mysteriously generate the double slit pattern. Quantum computers, hypothesized in 1980s, use concepts of superposition and entanglement phenomena. Although theoretical propositions and associated search algorithms for accurate measurements are being generated, the development of practical quantum computers themselves are advancing very slowly requiring enormous time and investments. The underlying concepts of a quantum computer are not new to the optical domain. However, the crucial enabling concepts of Entanglement and Superposition Principle are remaining clouded under the unresolved postulates, Wave-Particle Duality (WPD), and Wave Packet Reduction (WPR), implicating incompleteness in the interpretations of the mathematical formalism behind Quantum Mechanics. The WPD debate started during late1600 between Newton and Huygens. Young’s resolution of WPD through his double-slit experiment in 1802 was effectively overturned by Einstein’s interpretation of photoelectric effect as due to “indivisible light quanta”. However, Einstein disowned his “light quanta” postulate shortly before his death in1955, even though it had earned him the Nobel Prize. We resolve WPD by synthesizing Newton’s and Maxwell’s concepts and assume atoms do emit quanta but propagate as time-finite exponential pulses. This assumption also resolves WPR for light-matter interaction with the assumption that Schrodinger’s ψ represents atom’s internal dipolar amplitude stimulations. This over-turns Born’s interpretation that ψ only represents the abstract mathematical probability amplitude, rather than the physical “internal amplitude stimulation” of the quantum entity. However, our concept of atomic pulse emission forces us to re-derive the expression for the N-slit grating-spectrometer response since the classical derivation uses CW light, which does not exist. This pulsespectrometric response function strengthens our postulate since the grating response to the exponential pulse appears to be the convolution of a Lorentzian spectrum with the classical CW response function of the grating. The Fourier Transform of an exponential function is Lorentzian and QM predicts spontaneous emission line width to be Lorentzian. Then, conceptually one can extend the grating-expression (with N=2) to get the double-slit pattern. This approach preserves the classical causality that each of the two slits, like the N-signals out of a grating, are physically real and jointly stimulate the quantum detector array at the far field to generate the “Local” cosine fringes. The detector array executes the square modulus operation on its imposed dipolar amplitude stimulation and absorbs the necessary energy to fill up their quantum cups. Hence the double-slit pattern must also be “Local”, just as the N-slit grating spectrum is generated locally at the exit spectral-plane of the spectrometer. This removes the need to believe that “single photons” mysteriously generate the double slit pattern.

Quantum Computer↗

Molecular Processes in Comets

The research focused on molecular hydrogen and its response to ultraviolet radiation, photoelectron impact excitation and X-ray radiation and on the interpretation of the ultraviolet spectra of the Jupiter dayglow and auroras. A systematic effort was made to obtain reliable rate coefficients for rovibrational energy transfer of H2, particularly in collisions with hydrogen atoms. We carried out elaborate quantum-mechanical calculations of the scattering of H and H2 on what had been characterized as a reliable potential energy surface of the H3 molecular system. These calculations took into account reactive channels and rate coefficients for ortho-para transitions were obtained. Quantal calculations are too complex to be applied to all the possible rovibrational transitions and we turned to a semi-classical method. With it we calculated rate coefficients for transitions, reactive and non-reactive, for all the rovibrational levels. We carried out the calculations for three of the available H3 potential energy surfaces. We discovered an unexpected sensitivity of the rate coefficients for the non-reactive channels to the potential energy surface. This discovery stimulated more thorough investigations of the potential energy surface elsewhere and to the construction of a new surface. We have used it in further semi-classical calculations in work that will shortly be 2 completed and which, together with new quantum-mechanical calculations should comprise a set of reliable rate coefficients that can be used in discussions of H2 on the Jovian planets. We carried out a detailed study of the Jovian ultraviolet dayglow. There has been a long-running argument about the dayglow on Jupiter. There are two sources of excitation: fluorescence and photoelectron impact excitation. It had been argued that a third source "the electron glow" was needed to bring theory and observation into agreement. We believe we have shown conclusively that the third source is unnecessary. We have achieved a close quantitative agreement between the predicted spectrum arising from fluorescence and photoelectrons and the measured spectrum. We also demonstrated a method by which the presence of HD could be established observationary. Similar calculations were carried out of the ultraviolet spectra of the Jovian auroras. We again found close agreement. Indeed, the agreement was so detailed we were able to derive the temperature of the atmosphere. We found, contrary to the standard model of the time, a high temperature between 400 K and 600 K and established the presence of a significant temperature gradient. A large temperature gradient was indeed found by direct sampling with the Jupiter probe.

Dalgarno, A.↗

Complexity for Survival of Living Systems

A logical connection between the survivability of living systems and the complexity of their behavior (equivalently, mental complexity) has been established. This connection is an important intermediate result of continuing research on mathematical models that could constitute a unified representation of the evolution of both living and non-living systems. Earlier results of this research were reported in several prior NASA Tech Briefs articles, the two most relevant being Characteristics of Dynamics of Intelligent Systems (NPO- 21037), NASA Tech Briefs, Vol. 26, No. 12 (December 2002), page 48; and Self-Supervised Dynamical Systems (NPO- 30634) NASA Tech Briefs, Vol. 27, No. 3 (March 2003), page 72. As used here, living systems is synonymous with active systems and intelligent systems. The quoted terms can signify artificial agents (e.g., suitably programmed computers) or natural biological systems ranging from single-cell organisms at one extreme to the whole of human society at the other extreme. One of the requirements that must be satisfied in mathematical modeling of living systems is reconciliation of evolution of life with the second law of thermodynamics. In the approach followed in this research, this reconciliation is effected by means of a model, inspired partly by quantum mechanics, in which the quantum potential is replaced with an information potential. The model captures the most fundamental property of life - the ability to evolve from disorder to order without any external interference. The model incorporates the equations of classical dynamics, including Newton s equations of motion and equations for random components caused by uncertainties in initial conditions and by Langevin forces. The equations of classical dynamics are coupled with corresponding Liouville or Fokker-Planck equations that describe the evolutions of probability densities that represent the uncertainties. The coupling is effected by fictitious information-based forces that are gradients of the information potential, which, in turn, is a function of the probability densities. The probability densities are associated with mental images both self-image and nonself images (images of external objects that can include other agents). The evolution of the probability densities represents mental dynamics. Then the interaction between the physical and metal aspects of behavior is implemented by feedback from mental to motor dynamics, as represented by the aforementioned fictitious forces. The interaction of a system with its self and nonself images affords unlimited capacity for increase of complexity. There is a biological basis for this model of mental dynamics in the discovery of mirror neurons that learn by imitation. The levels of complexity attained by use of this model match those observed in living systems. To establish a mechanism for increasing the complexity of dynamics of an active system, the model enables exploitation of a chain of reflections exemplified by questions of the form, "What do you think that I think that you think...?" Mathematically, each level of reflection is represented in the form of an attractor performing the corresponding level of abstraction with more details removed from higher levels. The model can be used to describe the behaviors, not only of biological systems, but also of ecological, social, and economics ones.

Zak, Michail↗