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At least 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
NASA NTRS1996

The Contradiction Between the Measurement Theory of Quantum Mechanics and the Theory that the Velocity of Any Particle Can Not be Larger than the Velocity of Light

By the measurement theory of quantum mechanics and the method of Fourier transform,we proved that the wave function psi(x,y,z,t)= (8/((2(pi)(2L(exp (1/2)))(exp 3))(Phi(L,t,x)Phi(L,t,y)Phi(L,t,z)). According to the theory that the velocity of any particle can not be larger than the velocity of light and the Born interpretation, when absolute value of delta greater than (ct+ L),Phi(L,t,delta) = 0. But according to the calculation, we proved that for some delta, even if absolute value of delta is greater than (ct+L), Phi(L,t,delta) is not equal to 0.

Shen, Y.↗
NASA NTRS1996

Quantum Probability Cancellation Due to a Single-Photon State

When an N-photon state enters a lossless symmetric beamsplitter from one input port, the photon distribution for the two output ports has the form of Bernouli Binormial, with highest probability at equal partition (N/2 at one outport and N/2 at the other). However, injection of a single photon state at the other input port can dramatically change the photon distribution at the outputs, resulting in zero probability at equal partition. Such a strong deviation from classical particle theory stems from quantum probability amplitude cancellation. The effect persists even if the N-photon state is replaced by an arbitrary state of light. A special case is the coherent state which corresponds to homodyne detection of a single photon state and can lead to the measurement of the wave function of a single photon state.

Ou, Z. Y.↗
NASA NTRS1994

The Fraternal Twins of Quartet O4(+)

Eleven stationary geometries of quartet O4(+) have been studied by ab initio methods. The geometries were optimized at the Complete Active Space Self-Consistent Field (CASSCF) level of theory and the energies were calculated by the multiconfigurational second order pertubation method (CASPT2), using Double-Zeta Plus polarization (DZP), Triple-Zeta Plus Double Polarization (TZ2P), average Atomic Natural Orbital (ANO) (5s4p2d) and average ANO (6s5p3d2f) basis sets. The rectangular and trans-planar structures are found to be the most stable, with an energy barrier to conversion between the two at the threshold of dissociation. Both have a delocalized hole and are stable relative to separated 02 and 02(+)by 11.0 and 11.5 kcal/mol for the rectangular and the 2 trans-planar structure, respectively, compared with the experimentally deduced energy in the range of 9.2 to 10.8 kcal/mol. The adiabatic ionization potentials of 04 and 02 are computed to be 11.67 and 12.21 eV, while experimental values are 11.66 and 12.07 eV, respectively. The vibrational frequencies have been computed for all degrees of freedom at the CASSCF level of theory. Symmetry breaking is found to be a particular problem in the computation of the antisymmetric stretch frequency for the delocalized structures at the CASSCF level of theory. Attempts to rectify these problems using the restricted active space self-consistent field (RASSCF) method leads to additional difficulties, but further analysis yields insight into the symmetry breaking and problems with earlier calculations. Finally, a nonorthogonal configuration interaction (CI) calculation based on the interaction of localized CASSCF wave functions using the Complete Active Space State Interation (CASSI) method leads to a balanced treatment of the antisymmetric stretch which is free from symmetry breaking. The study explains the four most prominent absorption frequencies observed in the partially unassigned IR spectrum of O4(+) isolated in solid neon as the antisymmetric OO stretch, and the combination band of the symmetric and antisymmetric 00 stretch of both the rectangular and trans-planar structures.

Lindh, Roland↗
NASA NTRS1994

An Exact Separation of the Spin-Free and Spin-Dependent Terms of the Dirac-Coulomb-Breit Hamiltonian

The Dirac Hamiltonian is transformed by extracting the operator (sigma x p)/2mc from the small component of the wave function and applying it to the operators of the original Hamiltonian. The resultant operators contain products of Paull matrices that can be rearranged to give spin-free and spin-dependent operators. These operators are the ones encountered in the Breit-Pauli Hamiltonian, as well as some of higher order in alpha(sup 2). However, since the transformation of the original Dirac Hamiltonian is exact, the new Hamiltonian can be used in variational calculations, with or without the spin-dependent terms. The new small component functions have the same symmetry properties as the large component. Use of only the spin-free terms of the new Hamiltonian permits the same factorization over spin variables as in nonrelativistic theory, and therefore all the post-Self-Consistent Field (SCF) machinery of nonrelativistic calculations can be applied. However, the single-particle functions are two-component orbitals having a large and small component, and the SCF methods must be modified accordingly. Numerical examples are presented, and comparisons are made with the spin-free second-order Douglas-Kroll transformed Hamiltonian of Hess.

Dyall, Kenneth G.↗
NASA NTRS1997

Auger Spectroscopy of Hydrogenated Diamond Surfaces

An energy shift and a change of the line shape of the carbon core-valence-valence Auger spectra are observed for diamond surfaces after their exposure to an electron beam, or annealing at temperatures higher then 950 C. The effect is studied for both natural diamond crystals and chemical-vapor-deposited diamond films. A theoretical model is proposed for Auger spectra of hydrogenated diamond surfaces. The observed changes of the carbon Auger line shape are shown to be related to the redistribution of the valence-band local density of states caused by the hydrogen desorption from the surface. One-electron calculation of Auger spectra of diamond surfaces with various hydrogen coverages are presented. They are based on self-consistent wave functions and matrix elements calculated in the framework of the local-density approximation and the self-consistent linear muffin-tin orbital method with static core-hole effects taken into account. The major features of experimental spectra are explained.

Krainsky, I. L.↗
NASA NTRS1997

Oscillator Strengths for Fine-Structure Transitions in S III

Oscillator strengths and transition probabilities for transitions among the fine-structure levels of the terms belonging to the 3s(sup 2)3p(sup 2), 3s3p(sup 3), 3s(sup 2)3p3d, 3s(sup 2)3p4s, 3s(sup 2)3p4p, and 3s(sup 2)3p4d configurations of S III are calculated using extensive configuration-interaction wave functions. The relativistic effects in intermediate coupling are incorporated by means of the Breit-Pauli Hamiltonian. Small adjustments to the diagonal elements of the Hamiltonian matrices have been made so that the energy splittings are as close as possible to the experimental values. The present results are compared with other available calculations and experiments.

Tayal, S. S.↗
NASA NTRS1998

Oscillator Strengths of Allowed and Intercombination Transitions in Neutral Sulfur

We have calculated oscillator strengths and transition probabilities of electric-dipole allowed and intercombination transitions from fine-structure levels of the ground 3s(sup 2)3p(sup 4) configuration to the levels belonging to configurations 3s(sup 2)3p(sup 3)4s, 3s(sup 2) 3p(sup 3)5s, 3(sup 2)3p(sup 3)3d, 3s(sup 2)3p(sup 3)4d of neutral sulfur. Extensive configuration-interaction wave functions are used to represent these levels. The relativistic corrections have been included through the Breit-Pauli Hamiltonian. The results are compared with previous theoretical calculations and with measurements.

Tayal, S. S.↗
NASA NTRS1986

Benchmark Full Configuration-Interaction Calculations on HF and NH2

Full configuration-interaction (FCI) calculations are performed at selected geometries for the (sup 1)Sigma(+) state of HCF and the (sup 2)B(sub 1) and (sup 3)A(sub 1) states NH2 using both DZ and DZP Gaussian basis sets. Higher excitations become more important when the bonds are stretched and the SCF reference becomes a poorer zeroth-order description of the wave function. The CASSCF-MRCI procedure gives excellent agreement with the FCI potentials, especially when corrected with a multireference analog of the Davidson correction.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1997

Collision Strengths for Electron Collisional Excitation of S II

Electron collisional excitation strengths for inelastic transitions in S II are calculated using the R-matrix method in a 19-state (3s(sup 2)3p(sup 3)(sup 4)S(sup o), (sup 2)D(sup o), (sup 2)p(sup o), 3s3p(sup 4)(sup 4)P, (sup 2)D, (sup 2)S, 3S(sup 2)3p(sup 2)3d(sup 2)P, (sup 4)F, (sup 4)D, (sup 2)F, (sup 4)P, 3s(sup 2)3p(sup 2)4s(sup 4)P, (sup 2)P, 3s(sup 2)3p(sup 2)4p(sup 2)S(s o), (sup 4)D(sup o), (sup 4)P(sup o), (sup 2)D(sup o), (sup 4)S(sup o), (sup 2)P(sup o)) close-coupling approximation. These target states are represented by extensive configuration-interaction wave functions that give excitation energies and oscillator strengths that are usually in good agreement with the experimental values and the available accurate calculations. The present results for collision strengths are in very good agreement with the recent merged beams energy loss measurement of Liao et al. and agree reasonably well with the 18-state R-matrix calculation of Ramsbottom, Bell, & Stafford, but show significant differences from the 12-state R-matrix calculation of Cai & Pradhan.

Tayal, S. S.↗
NASA NTRS1997

Effective Collision Strengths for Electron Impact Excitation of Inelastic Transitions in S III

We have calculated electron collisional excitation strengths for all electric dipole forbidden, semi-forbidden, and allowed transitions among the lowest 17 LS states 3s(exp 2)3p(exp 2) P-3, D-1, S-1, 3s3p(exp 3)S-5(exp 0), D-3(exp 0), P-3(exp 0), P-1(exp 0), S-3(exp 0), D-1(exp 0), 3S(exp 2)3p3d D-1(exp 0), F-3(exp 0), P-3(exp 0), D-3(exp 0), F-3(exp 0), P-1(exp 0), and 3S(exp 2)3p4S P-3(exp 0), P-l(exp 0) of S III using the R-matrix method. These S m states are represented by fairly extensive configuration-interaction wave functions that yield excited state energies in close agreement with recent laboratory measurements. Rydberg series of resonances converging to the excited state thresholds are explicitly included in the scattering calculation. The effective collision strengths are determined assuming Maxwellian distribution of electron energies. These are listed over a wide temperature range ([0.5-10] x 10(exp 4) K) and compared, where possible, with other available calculations. Subject headings: atomic data - atomic processes

Tayal, S. S.↗
NASA NTRS1986

On the Bonding in Fe2(CO)9

The bonding in Fe2(CO)9 is analyzed using an self consistend field (SCF) wave function for a large basis set. There is no direct Fe-Fe metal-metal bond. The bridging CO's hold the two Fe(CO)3 fragments together by a sigma donation into the empty Fe-Fe d pi orbital and metal donation from the d pi* orbital into the CO 2pi* orbital. The bonding of the terminal CO is similar to that in Ni(CO)4 and the equatorial groups in Fe(CO)5.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1997

Optical Characterization and 2,525 micron Lasing of Cr(2+):Cd(0.85)Mn(0.15)Te

Transition metal doped solids are of significant current interest for the development of tunable solid-state lasers for the near and mid-infrared (1-4 pm) spectral region. Applications of these lasers include basic research in atomic, molecular, and solid-state physics, optical communication, medicine, and environmental studies of the atmosphere. In transition metal based laser materials, absorption and emission of light arises from electronic transitions between crystal field split energy levels of 3d transition metal ions. The optical spectra generally exhibit broad bands due to the strong interaction between dopant and host (electron-phonon coupling). Broad emission bands offer the prospect of tunable laser activity over a wide wavelength range, e.g. the tuning range of Ti:Sapphire extends from 700-1100 run. The only current transition metal laser operating in the mid-infrared wavelength region (1.8-2.4 micro-m) is CO(2+):MgF2, but its performance is severely limited due to strong nonradiative decay at room temperature. Based on lifetime data, the quantum efficiency is estimated to be less than 3 deg/0 11,21. In general, the probability for non-radiative decay via multi-phonon relaxation increases with decreasing energy gap between ground and excited state. Therefore, efficient transition metal lasers beyond -1.6 micro-m are rare. Recently, tunable laser activity around 2.3 micro-m was observed from Cr doped ZnS and ZnSe. The new lasing center in these materials was identified as Cr(2+) occupying the tetrahedral Zn site. Tetrahedrally coordinated optical centers are rather unusual among transition metal lasers. Their potential usefulness, however, has been demonstrated by the recent development of near infrared laser materials such as Cr:forsterite and Cr:YAG, which are based on tetrahedrally coordinated Cr(4+) ions. According to the Laporte selection rule, electric-dipole transition within the optically active 3d-electron shells are parity forbidden. However, a static acentric electric crystal field or the coupling of asymmetric phonons can force electric-dipole transitions by the admixture of wave functions with opposite parity. Tetrahedral sites lack inversion symmetry which provides the odd-parity field necessary to relax the parity selection rule. Therefore, high absorption and emission cross sections are observed. An enhanced radiative emission rate is also expected to reduce the detrimental effect of non-radiative decay. Motivated by the initial results on Cr doped ZnS and ZnSe, we have started a comprehensive effort to study Cr(2+) doped II-VI semiconductors for solid-state laser applications. In this paper we present the optical properties and the demonstration of mid-infrared lasing from Cr doped Cd(0.85)Mn(0.15)Te.

Davis, V. R.↗
NASA NTRS1994

Theoretical Studies of PNC in Molecules: current Capabilites, Future Prospects, and Issues

The current capabilities of relativistic electronic structure codes for calculations on molecules such as TlF and YbF, which are of interest in the study of parity non-conservation, will be presented. The issues of basis set size and correlation methods will be discussed, and planned developments of the codes which would extend the range of their capabilities will be outlined. Issues of the sensitivity of the desired properties to the form of the nuclear potential and the flexibility of the wave function near the nucleus will be raised to stimulate discussion.

Dyall, Kenneth G.↗
NASA NTRS2001

Integration of the QMSFRG Database into the HZETRN Code

Accurate nuclear interaction data bases are needed for describing the transport of space radiation in matter including space craft structures, atmospheres, and tissues. Transport models support the identification and development of new material concepts for human and electronic part protection. Quantum effects are manifested in nuclear reactions in several ways including interference effects between terms in the multiple scattering series, the many-body nuclear wave functions (for e.g. the roles of shell structure and Fermi momentum) and nuclear clustering. The quantum multiple scattering fragmentation model (QMSFRG) is a comprehensive model for generating nuclear interaction databases for galactic cosmic ray (GCR) transport. Other nuclear databases including the NUCFRG model and Monte-Carlo simulation codes such as FLUKA, LAHET, HETC, and GEANT ignore quantum effects. These codes fail to describe many important features of nuclear reactions and are thus inaccurate for the evaluation of materials for radiation protection. Previously we have shown that quantum effects are manifested through constructive interference in forward production spectra, the effects of Fermi momentum on production spectra, cluster nuclei knockout, and the nuclear response function. Quantum effects are especially important for heavy ions with mass numbers less than 20 that dominate radiation transport in human tissues and for the materials that are expected to be superior in space radiation protection. We describe the integration of the QMSFRG model into the HZETRN transport code. Integration milestones include proper treatment of odd-even charge-mass effects in nuclear fragmentation and the momentum distribution of nucleon production from GCR primary heavy ions. We have also modified the two-body amplitudes in the model to include nuclear medium effects. In order to include a comprehensive description of the GCR isotopic composition in materials, we have described the isotopic composition of the GCR by extending the 59-isotope version of HZETRN to an 120-isotope version. The isotopic composition of most primary GCR elements (including H, He, C, N, O, Ne, Mg, Si, Ar, Ca, Cr, and Fe) are included in the extended model. We discuss results for the high-energy neutron composition inside materials, and the charge and mass distribution for benchmark GCR problems.

Cucinotta, F. A.↗
NASA NTRS2001

Quantum Mechanical Study of Nanoscale MOSFET

The steady state characteristics of MOSFETS that are of practical Interest are the drive current, off-current, dope of drain current versus drain voltage, and threshold voltage. In this section, we show that quantum mechanical simulations yield significantly different results from drift-diffusion based methods. These differences arise because of the following quantum mechanical features: (I) polysilicon gate depletion in a manner opposite to the classical case (II) dependence of the resonant levels in the channel on the gate voltage, (III) tunneling of charge across the gate oxide and from source to drain, (IV) quasi-ballistic flow of electrons. Conclusions dI/dV versus V does not increase in a manner commensurate with the increase in number of subbands. - The increase in dI/dV with bias is much smaller then the increase in the number of subbands - a consequence of bragg reflection. Our calculations show an increase in transmission with length of contact, as seen in experiments. It is desirable for molecular electronics applications to have a small contact area, yet large coupling. In this case, the circumferential dependence of the nanotube wave function dictates: - Transmission in armchair tubes saturates around unity - Transmission in zigzag tubes saturates at two.

Svizhenko, Alexei↗
NASA NTRS2002

Theoretical Study of Tautomerization Reactions for the Ground and First Excited Electronic States of Adenine

Geometrical structures and energetic properties for different tautomers of adenine are calculated in this study, using multi-configurational wave functions. Both the ground and the lowest singlet excited state potential energy surfaces are studied. Four tautomeric forms are considered, and their energetic order is found to be different on the ground and the excited state potential energy surfaces. Minimum energy reaction paths are obtained for hydrogen atom transfer (tautomerization) reactions in the ground and the lowest excited electronic states. It is found that the barrier heights and the shapes of the reaction paths are different for the ground and the excited electronic states, suggesting that the probability of such tautomerization reaction is higher on the excited state potential energy surface. This tautomerization process should become possible in the presence of water or other polar solvent molecules and should play an important role in the photochemistry of adenine.

Salter, Latasha M.↗
NASA NTRS2002

Calculation of Scattering Amplitude Without Partial Analysis: Inclusion of Exchange - II

There was a method for calculating the whole scattering amplitude, f(Omega(sub k)), directly. The idea was to calculate the complete wave function Psi numerically, and use it in an integral expression for f, which can be reduced to a 2 dimensional quadrature. The original application was for e-H scattering without exchange. There the Schrodinger reduces a 2-d partial differential equation (pde), which was solved using the finite element method (FEM). Here we extend the method to the exchange approximation. The S.E. can be reduced to a pair of coupled pde's, which are again solved by the FEM. The formal expression for f(Omega(sub k)) consists two integrals, f+/- = f(sub d) +/- f(sub e); f(sub d) is formally the same integral as the no-exchange f. We have also succeeded in reducing f(sub e) to a 2-d integral. Results will be presented at the meeting.

Temkin, Aaron↗
NASA NTRS2002

Effect of Electronic Excitation on Hydrogen Atom Transfer (Tautomerization) Reactions for the DNA Base Adenine

Geometrical structures and energetic properties for four different tautomers of adenine are calculated in this study, using multi-configurational wave functions. Both the ground and the lowest single excited state potential energy surface are studied. The energetic order of the tautomers on the ground state potential surface is 9H less than 7H less than 3H less than 1H, while on the excited state surface this order is found to be different: 3H less than 1H less than 9H less than 7H. Minimum energy reaction paths are obtained for hydrogen atom transfer (9 yields 3 tautomerization) reactions in the ground and the lowest excited electronic state. It is found that the barrier heights and the shapes of the reaction paths are different for the ground and the excited electronic state, suggesting that the probability of such tautomerization reaction is higher on the excited state potential energy surface. The barrier for this reaction in the excited state may become very low in the presence of water or other polar solvent molecules, and therefore such tautomerization reaction may play an important role in the solution phase photochemistry of adenine.

Chaban, Galina M.↗