Using collocation and solutions for a sum-of-product potential to compute vibrational energy levels for general potentials
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Authors
Carrington, Tucker
Date
2021-08-14
Type
journal article
Language
en
Keyword
Alternative Title
Abstract
It is easier to compute a vibrational spectrum when the potential energy surface (PES) is a sum-of-products (SOP). Many popular computational methods work only if the PES is a SOP. However, the most accurate PESs are not SOPs. We propose using collocation and solutions of the Schrödinger equation with a SOP PES to compute solutions on a corresponding general PES. This makes it possible to account for coupling and anharmonicity omitted from the SOP PES. We find that correcting energy levels computed on a SOP PES with collocation reduces differences with exact energy levels by about two orders of magnitude.
Description
This article was first published by Elsevier © 2021. This manuscript version is made available under the CC-BY-NC-ND 4.0 license https://creativecommons.org/licenses/by-nc-nd/4.0/
Citation
Simmons, J., & Carrington Jr., T. (2021). Using collocation and solutions for a sum-of-product potential to compute vibrational energy levels for general potentials. Chemical Physics Letters, 138967. https://doi.org/10.1016/j.cplett.2021.138967
Publisher
Elsevier