Journal ArticleDOI
A fit of the potential energy surface of the LiHF system
Ernesto Garcia,Antonio Laganà +1 more
TLDR
In this paper, a new way of fitting ab initio values of the electronic energy of reactive systems is discussed, and the potential energy surface of the Li + HF reaction is built up by matching the functional forms fitted to the different regions of the interaction.Abstract:
A new way of fitting ab initio values of the electronic energy of reactive systems is discussed. Following this scheme, the potential energy surface of the Li + HF reaction is built up by matching the functional forms fitted to the different regions of the interaction.read more
Citations
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Journal ArticleDOI
A general method for constructing multidimensional molecular potential energy surfaces from ab initio calculations
Tak-San Ho,Herschel Rabitz +1 more
TL;DR: In this article, a general interpolation method for constructing smooth molecular potential energy surfaces (PESs) from ab initio data is proposed within the framework of the reproducing kernel Hilbert space and the inverse problem theory.
Journal ArticleDOI
A new functional form to obtain analytical potentials of triatomic molecules
Alfredo Aguado,Miguel Paniagua +1 more
TL;DR: In this paper, a new way of fitting ab initio values of the potential energy of triatomic molecules is discussed, which satisfies several criteria for use in scattering calculations and it is so stable that, when increasing the number of parameters in the fit, it maintains a good behavior at short, intermediate, and long range of the whole potential.
Journal ArticleDOI
Quantum mechanical three-dimensional wavepacket study of the Li+HF --> LiF+H reaction
TL;DR: In this paper, a three-dimensional time-dependent quantum mechanical wavepacket method is used to calculate the state-to-state reaction probabilities at zero total angular momentum for the Li + HF → LiF +H reaction.
Journal ArticleDOI
Chemically Accurate ab Initio Potential Energy Surfaces for the Lowest ^3A' and ^3A' ' Electronically Adiabatic States of O(^3P) + H_2
TL;DR: In this article, the electronic energies of the lowest O(3P + H_2) states were calculated for 951 geometries using MOLPRO and fitted by a rotating Morse spline method and independently by a generalized London−Eyring−Polanyi−Sato (LEPS) doublepolynomial method.
Journal ArticleDOI
A detailed three‐dimensional quantum study of the Li+FH reaction
TL;DR: In this article, accurate quantum reactive scattering calculations in the full threedimensional physical space have been carried out for the Li+FH reaction at zero total angular momentum using the adiabatically adjusting principal axis of inertia hyperspherical coordinate formalism, and the procedures for fitting the potential energy surface, calculating the surface functions, and propagating the solutions in a coupled channel treatment are given and discussed.
References
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Journal ArticleDOI
New analytic form for the potential energy curves of stable diatomic states
TL;DR: In this article, an analytic potential for stable states of diatomic molecules is proposed V = −De(1 +a1r+a2r2+a3r3)e −a1 r. The constants a1, a2 and a3 are obtained from the harmonic, cubic and quartic force constants.
Book
The electronic structure of atoms and molecules : a survey of rigorous quantum mechanical results
Book
Dynamics of the excited state
TL;DR: The "Advances in Chemical Physics" series as discussed by the authors provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline.
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