Results 271 to 280 of about 15,010,208 (306)
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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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Potential Energy Curve and Dissociation Energy for the SnCl Molecule
Collection of Czechoslovak Chemical Communications, 1993The potential energy curve for the electronic ground state of the SnCl molecule has been constructed by the Rydberg-Klein-Rees method in the modification by Vanderslice and collaborators. Empirical potential functions, of five parameters by Hulburt and Hirschfelder, of three parameters by Lippincott and collaborators, and that by Szoke and Baitz using ...
Narayanan Rajamanickam +5 more
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On the Ne—Ne potential-energy curve and related properties
Chemical Physics, 1983Abstract The construction of interatomic pair potentials according to the HFD (Hartree—Fock—dispersion) and the XC (exchange—Coulomb) models is reviewed briefly. A new XC potential is constructed for Ne; as in a successful application to Ar, the adjustable parameters in the model are fixed by fitting only second virial coefficient data.
R.A. Aziz, W.J. Meath, A.R. Allnatt
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Global expression for representing diatomic potential-energy curves
Physical Review A, 1991A three-parameter expression that gives an accurate fit to diatomic potential curves over the entire range of separation for charge transfers between 0 and 1. It is based on a generalization of the universal binding-energy relation of Smith et al. (1989) with a modification that describes the crossover from a partially ionic state to the neutral state ...
, Ferrante, , Schlosser, , Smith
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Discontinuities in computed potential energy curves
Chemical Physics Letters, 1971Abstract 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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Relaxation of caloric curves on complex potential energy surfaces
The Journal of Chemical Physics, 2008Time-dependent caloric curves of model systems with complex energy landscapes are calculated by solving master equation kinetics in stepwise heating or cooling protocols. By considering in detail a simple two-state harmonic model, we show that both the transition temperature and the associated latent heat vary significantly if the sampling time is not ...
F, Calvo, D J, Wales
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