Some potential-energy surfaces on H sub 3 super plus computed with generalized Gaussian orbitals.
Potential energy surfaces on triatomic hydrogen molecule ion computed with generalized Gaussian orbitals
TRIATOMIC MOLECULE↗
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Condensed-matter energetics from diatomic molecular spectra
Analyses of molecular spectra and compression data from crystals show that a single function successfully describes the dependence on interatomic separation of both the potential energy of diatomic molecules and the cohesive binding energy of condensed matter. The empirical finding that one function describes interatomic energies for such diverse forms of matter and over a wide range of conditions can be used to extend condensed-matter equations of state but warrants further theoretical study.
Kim, In H.↗
Modeling of Switching and Hysteresis in Molecular Transport
The conventional way of modeling current transport in two and three terminal molecular devices could be inadequate for certain cases involving switching and hysteresis. Here we present an alternate approach. Contrary to the regular way where applied bias directly modulates the conducting energy levels of the molecule, our method introduces a nonlinear potential energy surface varying with the applied bias as a control parameter. A time-dynamics is also introduced properly accounting for switching and hysteresis behavior. Although the model is phenomenological at this stage, we believe any detailed model would contain similar descriptions at its core.
Samanta, Manoj P.↗
Infrared spectra of molecules and materials of astrophysical interest
The vibrational spectra from 4000 to 33 cm-1 of several modecules which may be present in the atmosphere of the Jovian planets are studied to provide vibrational frequencies which can be used to: (1) determine the composition of the cloud covers of several of the planets; (2) provide structural information under favorable circumstances; (3) provide necessary data from which accurate thermodynamic data can be calculated; and (4) furnish information as to the nature of the potential energy function of the molecules and forces acting within them. Some of the molecules are produced photochemically from methane, ammonia, and hydrogen sulfide which are thought to be constituents of the planets with reducing atmospheres. Some of the compounds polymerize under ultraviolet radiation and drop out of the atmospheres. However, planets with a hot base, like that of Jupiter, may rebuild molecules destroyed photochemically.
Durig, J. R.↗
Infrared spectra of molecules and materials of astrophysical interest
The vibrational spectra from 4,000 to 33/cm of several molecules which may be present in the atmosphere of the Jovian planets or exist in outer space were studied. These studies have been made to provide vibrational frequencies which can be used to: (1) determine the composition of the cloud covers of several of the planets, (2) provide structural information under favorable circumstances, (3) provide necessary data from which accurate thermodynamic data can be calculated, and (4) furnish information as to the nature of the potential energy function of the molecules and forces acting within them. Some of the molecules studied can be produced photochemically from methane, ammonia, and hydrogen sulfide which are thought to be constituents of the planets with reducing atmospheres. Some of the compounds will polymerize under ultraviolet radiation and drop out of the atmospheres. However, planets with a hot base, like that of Jupiter, may rebuild molecules destroyed photochemically. These criteria were used in selecting the compounds under study.
Durig, J. R.↗
Quantum Mechanical Determination of Potential Energy Surfaces for TiO and H2O
We discuss current ab initio methods for determining potential energy surfaces, in relation to the TiO and H2O molecules, both of which make important contributions to the opacity of oxygen-rich stars. For the TiO molecule we discuss the determination of the radiative lifetimes of the excited states and band oscillator strengths for both the triplet and singlet band systems. While the theoretical radiative lifetimes for TiO agree well with recent measurements, the band oscillator strengths differ significantly from those currently employed in opacity calculations. For the H2O molecule we discuss the current results for the potential energy and dipole moment ground state surfaces generated at NASA Ames. We show that it is necessary to account for such effects as core-valence Correlation energy to generate a PES of near spectroscopic accuracy. We also describe how we solve the ro-vibrational problem to obtain the line positions and intensities that are needed for opacity sampling.
Langhoff, Stephen R.↗
THEORETICAL STUDY OF ATOMIC AND MOLECULAR GASES AND THEIR REACTIONS IN THE UPPER ATMOSPHERE. SUMMARY OF WORK DONE IN THE PERIOD NOV. 1, 1960 TO APR. 30, 1961
In the previous report it was stated that the major mathematical problems of computations were nearly solved and an attempt is being made to start application of "Tables of Integrals" to the computation of the different states of atoms and molecules. In this respect I like to report that the computation of a number of states of atoms and molecules has been carried out. The results are so far confined only to the equilibrium distance of molecules. We are extending the calculation to other distances so as to compute potential energy curves of different states of molecules. We are also developing Thomas Fermi Statistical model of the atom to verify our results of more accurate calculation. The results so far have been very encouraging and I hope to report some of these results in the next paper.
Gas↗
Diatomic molecules and metallic adhesion, cohesion, and chemisorption - A single binding-energy relation
Potential-energy relations involving a few parameters in simple analytic forms have been found to represent well the energetics of a wide variety of diatomic molecules. However, such two-atom potential functions are not appropriate for metals. It is well known that, in the case of metals, there exist strong volume-dependent forces which can never be expressed as pairwise interactions. The present investigation has the objective to show that, in spite of the observation concerning metals, a single binding-energy relation can be found which accurately describes diatomic molecules as well as adhesion, cohesion, and chemisorption on metals. This universality reveals a commonality between the molecular and metallic bond.
Ferrante, J.↗
Physical interpretation of glory undulations in scattering cross sections.
The relation between glory undulations and the detailed nature of the potential energy of interaction of two molecules having a minimum containing one or more bound states is clarified, i.e., a physical interpretation is given to the undulations. Although the number, amplitude, and spacing of the oscillations all give information about the potential, the spacing is most often used because it can be most accurately measured. Results are given which show fairly explicitly just what information on the interaction potential is contained in the spacing of the glory oscillations. Glory oscillations put strong known constraints on any potential model.
Greene, E. F.↗
Interatomic forces from spectral data, and utilization of potential curves in spectroscopy, scattering and kinetics
Interatomic potentials and dissociation energies of diatomic hydrogen and halogen molecules studied with spectroscopy and potential curves
Le Roy, R. J.↗
Rotational Energy Transfer of N2 Gas Determined Using a New Ab Initio Potential Energy Surface
Rotational energy transfer between two N2 molecules is a fundamental process of some importance. Exchange is expected to play a role, but its importance is somewhat uncertain. Rotational energy transfer cross sections of N2 also have applications in many other fields including modeling of aerodynamic flows, laser operations, and linewidth analysis in nonintrusive laser diagnostics. A number of N2-N2 rigid rotor potential energy surface (PES) has been reported in the literature.
Huo, Winifred M.↗
Transport properties of ground state nitrogen atoms
In view of the dependence of the transport properties of dilute monatomic gases on the two-body, atom-atom interaction potential, any one of four potential energy curves corresponding to the N2 molecule can be followed when two ground state N atoms interact. Transport collision integrals for the 1Sigma(+)g and 3Sigma(+)u states have been calculated by representing their potentials with the Hulburt-Hirschfelder (1941, 1961) potential. The 5Sigma(+)g state has a large local maximum requiring changes in a previously used computational procedure, and its potential has also been represented by a Hulburt-Hirschfelder potential. Collision integrals for the 7Sigma(+)u state have been obtained through the direct use of a recently proposed theoretical potential for this state. The collision integrals are compared with results gathered from previous studies.
Rainwater, J. C.↗
Short-range interaction between hydrogen molecules
Recent calculations of the ground state energy of a system of four hydrogen atoms are reviewed with the aim of discerning the short-range repulsive part of the interaction potential between two hydrogen molecules. Extended-basis CI calculations which include a diffuse 2p orbital appear to be capable of determining the total interaction energy between to hydrogen molecules for any separation. Consistent results of such calculations suggest that the potential for intermolecular separations in the region from 1 to 2.5 A can now be specified to better than 10% with considerable confidence. Analytic fits to spherical averages of these results are presented.
Mcmahan, A. K.↗
Calculations on the competition between association and reaction for C3H(+) + H2
The ab initio results presently obtained for the potential energy surface of competing associative and reactive ion-molecule processes of the reactants H2 and C3H(+) show that the linear ion is able to directly access the deep potential well of the propargyl ion H2CCCH(+). Using the minimum energy potential pathway and properties of the stationary point structures determined via the ab initio methods, calculation results are obtained for both the association-rate coefficient for C3H3(+) production as a function of density, and the branching ratio between the propargyl and cyclic structures of the ion.
Maluendes, Sergio A.↗
Calculated rate constants for the reaction ClO + O yields Cl + O2 between 220 and 1000 deg K
Classical trajectory calculations are presented for the reaction ClO + O yields Cl + O2, a reaction which is an important step in the chlorine-catalyzed destruction of ozone which is thought to occur in the 220 and 1000 K. The calculated rate constant is 4.36 x 10 to the minus 11th power exp (-191/T)cu cm molecule (-1)s(-1) and its value at 300 K is 2.3 plus or minus 10 to the 11th power cu cm molecule (-1)s(-1), about a factor of 2 lower than recent experimental data. The empirical potential energy surface used in the calculations was constructed to fit experimental data for ClO, O2 and ClOO molecules. Other important features of this potential surface, such as the barrier to reaction, were varied systematically and calculations were performed for a range of conditions to determine the best theoretical rate constants. Results demonstrate the utility of classical trajectory methods for determining activation energies and other kinetic data for important atmospheric reactions.
Jaffee, R. L.↗
Rigid rotators
The two-particle, steady-state Schroedinger equation is transformed to center of mass and internuclear distance vector coordinates, leading to the free particle wave equation for the kinetic energy motion of the molecule and a decoupled wave equation for a single particle of reduced mass moving in a spherical potential field. The latter describes the vibrational and rotational energy modes of the diatomic molecule. For fixed internuclear distance, this becomes the equation of rigid rotator motion. The classical partition function for the rotator is derived and compared with the quantum expression. Molecular symmetry effects are developed from the generalized Pauli principle that the steady-state wave function of any system of fundamental particles must be antisymmetric. Nuclear spin and spin quantum functions are introduced and ortho- and para-states of rotators, along with their degeneracies, are defined. Effects of nuclear spin on entropy are deduced. Next, rigid polyatomic rotators are considered and the partition function for this case is derived. The patterns of rotational energy levels for nonlinear molecules are discussed for the spherical symmetric top, for the prolate symmetric top, for the oblate symmetric top, and for the asymmetric top. Finally, the equilibrium energy and specific heat of rigid rotators are derived.
Source record↗
Comparison of the structure of harmonic aqueous glasses and liquid water
Glassy structures of water were generated by rapidly quenching configurations of 64 and 343 molecules of liquid water; and the potential energy was then expanded through quadratic order around local minima generated in this way, and the properties of the resulting harmonic system were calculated. The results obtained were used to test the degree to which the structure of liquid water is similar to that of a harmonic aqueous glass. The radial distribution functions for the glass were found to be remarkably similar to those of the liquid. Translational modes were found to be almost entirely responsible for the broadening of the oxygen-oxygen radial distribution function of the quenched configuration, and also primarily responsible for the broadening of other radial distribution functions.
Pohorille, Andrew↗
Interactions between Ground State Oxygen Atoms and Molecules: O - O and O (sub2) - O (sub2)
Potential energy curves for O - O interactions corresponding to the X (sup 3) Sigma - g, 1 delta g, 1 Sigma plus g, 3 delta u, A3 Sigma plus u, 1 Sigma - u, and B3 Sigma states of O (sub 2) have been calculated from spectroscopic data by the Rydberg‐Klein‐Rees method. Curves for the remaining twelve states of O (sub 2) dissociating to ground state atoms have been obtained from relations derived from approximate quantum‐mechanical calculations, and checked against the meager experimental information available. Two semi‐independent calculations have been made, and are in good agreement with each other. The quantum‐mechanical relations also lead to an approximate O (sub 2) - O (sub 2) interaction, which is consistent with interactions derived from vibrational relaxation times and from high‐temperature gas viscosity data.
Vanderslice, Joseph T.↗