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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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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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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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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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Potential Energy Curves for Dissociative Recombination
1983The direct dissociative recombination (DR) of a diatomic molecular ion, AB+, with an electron is described by AB++e where AB* → AB* A + B is a repulsive state of the neutral molecule which dissociates directly to A and B. The dissociation prevents the emission of an electron by AB* and accounts for the high rate of electron recombination with molecular
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Weak elastic energy of irregular curves
Philosophical Transactions Series A, Mathematical, Physical, and Engineering Sciences, 2023Alberto Saracco, Domenico Mucci
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Stretch-Energy-Minimizing B-Spline Interpolation Curves and Their Applications
Mathematics, 2023Qian Ni, Chen Xie
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Construction of Bézier surfaces with energy-minimizing diagonal curves from given boundary
Journal of Computational and Applied Mathematics, 2022Xiangyang Wu, Gang Xu, Jinlan Xu
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