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Springer (part of Springer Nature), Journal of Mathematical Chemistry, 3-4(39), p. 485-494

DOI: 10.1007/s10910-005-9029-x

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The Linear Combination of Vibrational Wave Functions (LCVW) Method in a Morse–Gaussian Double Well Molecular Potential

Journal article published in 2006 by Jorge Ricardo Letelier, Jorge Ricardo, Alejandro Toro-Labbé ORCID
This paper is available in a repository.
This paper is available in a repository.

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Abstract

The linear combinations of harmonic oscillator wave functions (LCWV) method is proposed to solve the Sch odinger equation, for a particle of a mass µ moving in a one dimensional double-well potential field, in which, the energy barrier has a gauss-ian shape. The general double well potential, whether symmetric or not, is constructed from appropriate combinations of Morse-like potentials and a Gaussian function and the problem is solved variationally, using as trial functions, linear combinations of har-monic oscillator wave functions (LCWV) centered at the two minima. The relevant matrix elements are calculated using the Harmonic Oscillator Tensor (HOT) technique. A generalization to multiple well problems is also advanced.