Results 231 to 240 of about 403,627 (266)
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Potential energy curves for the HNO molecule
Chemical Physics Letters, 1969Abstract Potential curves for the HNO molecule calculated by the unrestricted Hartree-Fock method are given. Comparisons are made with experimental spectroscopic and kinetics results, and possible mechanisms explaining the observed features are presented and discussed.
A.W. Salotto, L. Burnelle
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Potential-Energy Curves for CO and CO+
The Journal of Chemical Physics, 1965Potential-energy curves for the X 1Σ+, A 1Π, I 1Σ−, a 3Π, a′ 3Σ+, d 3Δi, and e 3Σ− electronic states of CO and the X 2Σ+, A 2Πi, and B 2Σ+ electronic states of CO+ have been calculated using a modification of the Rydberg—Klein—Rees method. The curves for the a 3Π, d 3Δi, and A 2Πi states, which are intermediate between Hund's Cases (a) and (b ...
Paul H. Krupenie, Stanley Weissman
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Predissociation and the Crossing of Molecular Potential Energy Curves
The Journal of Chemical Physics, 1933The calculation of the width and shape of a line which is broadened because of predissociation has been extended so as to include perturbations of intermediate size. By ``perturbations of intermediate size'' we mean perturbations which are not so great that lines (of given rotational quantum number) belonging to two adjacent vibrational levels are ...
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Potential energy curve of N2 revisited
Collection of Czechoslovak Chemical Communications, 2011Recently generated ground state potential energy curves (PECs) for the nitrogen molecule, as obtained with the reduced multireference (RMR) coupled-cluster (CC) method with singles and doubles (RMR-CCSD), and its version corrected for the secondary triples RMR-CCSD(T), using cc-pVXZ basis sets with X = D, T, and Q, as well as the extrapolated complete ...
Vladimír Špirko +2 more
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Potential Energy Curves for Lithium Hydride
The Journal of Chemical Physics, 1960Potential energy curves for the X 1Σ+, A 1Σ+, and B 1π states of LiH have been calculated by the Rydberg-Klein-Rees method. The results are in agreement with curves previously obtained by Crawford and Jorgensen and by Rosenbaum using different methods.
Robert J. Fallon +2 more
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On the potential energy curves of LaO molecule
Pramana, 1977Turning points for several electronic states of LaO molecule are calculated using the Rapid method by Morse function, and compared with those obtained by RKR method. The electronegativity potential function and RKR potential functions are compared for the ground state of the molecule and an estimate of dissociation energy of LaO molecule in the ground ...
S H Behere, P L Sardesai
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Manganese hydride potential energy curves
Chemical Physics Letters, 1975Abstract The potential energy curves of the 7Σ+ and the 5Σ+ states of MnH are calculated using restricted Hartree-Fock, unrestricted Hartree-Fock and the perfect pairing generalized valence bond methods. Both of these states are bound, with the 7Σ+ lowest in energy. The bonding for both states is to the 4s2 shell rather than to any of the five singly
R.J. Blint, A.B. Kunz, M.P. Guse
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Potential energy curves for the Zn2 dimer
Chemical Physics Letters, 1996Abstract MRCI(SD) calculations have been performed for the adiabatic potential curves and dipole transition moments of diatomic zinc. Only the four valence electrons of the system are treated explicitly, whereas the atomic cores are replaced by the energy-adjusted pseudopotentials. The spin-orbit coupling has not been considered.
E. Czuchaj +3 more
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Potential energy curves for diatomic molecules
Acta Physica Academiae Scientiarum Hungaricae, 1970The purpose of this paper is to give a simple expression for the potential-energy function for diatomic molecules for which one can solve exactly the Schrodinger equation for both discrete and continuous energy parameters,E. The analytical expression for this potential curve is illustrated numerically. The possible appearance of the hump and the double-
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True potential energy curve and dissociation energy of BeO
Journal of Physics B: Atomic and Molecular Physics, 1978The true potential energy curve for the x1 Sigma + state of BeO has been calculated using the RKRV method. The dissociation energy of the ground state has been estimated to be 5.15+or-0.05 eV by the curve-fitting method using the three-parameter potential energy function of Lippincott (1961) with an RKRV potential energy curve.
N Sreedhara Murthy, U D Prahllad
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