Results 241 to 250 of about 4,242,074 (300)

Interpolation Methods for Molecular Potential Energy Surface Construction

The Journal of Physical Chemistry A, 2021
The concept of a potential energy surface (PES) is one of the most important concepts in modern chemistry. A PES represents the relationship between the chemical system's energy and its geometry (i.e., atom positions) and can provide useful information about the system's chemical properties and reactivity.
Hyuk-Yong Kwon, Zachary Morrow, C. T. Kelley, Elena Jakubikova   +3 more
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Potential energy surface discontinuities in local correlation methods

The Journal of Chemical Physics, 2004
We have examined the occurence of discontinuities in bond-breaking potential energy surfaces given by local correlation methods based on the Pulay–Saebø orbital domain approach. Our analysis focuses on three prototypical dissociating systems: the C-F bond in fluoromethane, the C-C bond in singlet, ketene, and the central C-C bond in propadienone.
Nicholas J, Russ, T Daniel, Crawford
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Potential energy boundary surface method: Simulation study

26th IEEE Conference on Decision and Control, 1987
In this paper we study the relationship between the stability boundary of the system (original system), x = y, My = -Dy-f(x) and the stability boundary of the system (reduced system) x = -f(x), where x, y ? Rn and M, D are positive diagonal matrices. A level surface which can be used to approximate the stability boundary of the reduced system will be ...
Hsiao-dong Chiang, James S. Thorp, Matthew Varghese   +2 more
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Approximation methods for low-energy potential scattering

Nuclear Physics A, 1975
Abstract A systematic method is developed for short-range central potentials, to obtain the coefficients of the momentum expansion of wave function and scattering amplitude for any value of the angular momentum. The corresponding effective range solution and Pade approximants for the k -variable expansion of the S -matrix are studied.
C.R. Garibotti, J.A. Mignaco
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Analytic energy gradients of the optimized effective potential method

The Journal of Chemical Physics, 2005
The analytic energy gradients of the optimized effective potential (OEP) method in density-functional theory are developed. Their implementation in the direct optimization approach of Yang and Wu [Phys. Rev. Lett. 89, 143002 (2002)] and Wu and Yang [J. Theor. Comput. Chem.
Qin, Wu, Aron J, Cohen, Weitao, Yang
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Modelling of potential energy curves for diatomics: Reference molecular potential method

Chemical Physics Letters, 1985
A method is suggested for modelling the potential energy curves of diatomics. It involves a search for the mapping which transfers the structural details from an analytically prescribed reference potential. For the ground-state potentials of seven covalent molecules, the accuracy in describing the spectroscopic region is comparable with the best ...
I.K. Dmitrieva, V.A. Zenevich, G.I. Plindov   +2 more
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An energy-consistent method for potential energy curves of diatomic molecules

Journal of Physics B: Atomic, Molecular and Optical Physics, 1999
A physically well behaved analytical potential of a diatomic system is constructed based on perturbation theory and a potential correction to the Murrell-Sorbie potential. Alternative formulae for rotational constants and ro-vibrational energies are suggested.
Weiguo Sun, Hao Feng
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