Results 261 to 270 of about 1,366,103 (300)

True potential energy curve and dissociation energy of BeO

Journal of Physics B: Atomic and Molecular Physics, 1978
The 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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Discontinuities in computed potential energy curves

Chemical Physics Letters, 1971
Abstract The occurrence of discontinuities in potential energy curves calculated using single configuration theories is discussed with particular reference to curves obtained from restricted (closed shell) Hartree-Fock calculations.
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Adiabatic potential energy curves of Li 2

SPIE Proceedings, 2005
ABSTRACT Adiabatic potential energy curves for twenty six low-lying electronic states of Li2 dimer have been computed in the large range of internuclear distances (3.2 a0 R < 80 ao). Four singlet states (4', 21H, 2111g and 1'A9) and four triplet states (53E, 23H, 2II and are presented for the first time.
P. Jasik, J. E. Sienkiewicz
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Calculated Diabatic Atom-Surface Potential-Energy Curves

Physica Scripta, 1986
Potential-energy curves have been calculated for a Cl atom in the vicinity of an Na surface (modelled by jellium), both for the adiabatic Cl- configuration (i.e. (3p)6) and the diabatic Cl0 ((3p)5) and Cl+ ((3p)4) configurations, using the local-density approximation of the Kohn-Sham density-functional formalism.
N D Lang, J K Nørskov, B I Lundqvist
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Potential-Energy Curves for the He2 Molecule

The Journal of Chemical Physics, 1970
Potential-energy curves for the stable Rydberg states of He2, constructed using RKR procedures, are presented and discussed. The presentation is essentially complete for all states lying below approximately 0.8 eV of N = 0, υ = 0 of X 2Σu+ (He2+), while the relative positions of the molecular and separated-atom term manifolds are probably within 0.03–0.
Ginter, Marshall L., Battino, Rubin
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The Potential Energy Curve of Mercury Hydride

The Journal of Chemical Physics, 1952
A potential energy curve for the mercury hydride molecule is constructed which takes into account the fact that the molecule can change from a structure bonded by exchange forces below about 2.65A, to a quasi-molecule held together by London dispersion forces at larger distances.
George Glockler, Helene Ven Horst
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Fitting repulsive potential-energy curves and surfaces

Journal of the Chemical Society, Faraday Transactions 2, 1985
The utility of various different analytic functions in fitting repulsive potential-energy curves for a few diatomic species has been tested. An exponential function with a polynomial exponent is found to be the best. A limited number of data on the potential-energy surfaces for the linear and bent geometries of H*3(2pE′ in the D3h configuration) can be
Sukarma Thareja, N. Sathyamurthy
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Potential energy curve of 1Σ+ Li+/He

Chemical Physics, 1976
Abstract The potential energy curve of the system Li + /He has been determined with moderately large basis sets for 0.5 ⩽ r ⩽ 10.0 a 0 both at the SCF level and including correlation. The present SCF results predict a deeper well (−0.00248 au) at a smaller r (3.66 a 0 ) compared with earlier calculations. Correlation deepens the well further (
P.C. Hariharan, V. Staemmler
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Potential energy curves for the Zn2 dimer

Chemical Physics Letters, 1996
Abstract 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, F. Rebentrost, H. Stoll, H. Preuss   +3 more
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Potential-Energy Curves for CO and CO+

The Journal of Chemical Physics, 1965
Potential-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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