An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1–4-mode subspaces-Reference-Cited by-同舟云学术

An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1–4-mode subspaces

Published:2016 Issue:36 Volume:18 Page:24835-24840
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Qu Chen¹²³⁴^ORCID,Bowman Joel M.¹²³⁴

Affiliation:

1. Department of Chemistry and Cherry L. Emerson Center for Scientific Computation

2. Emory University

3. Atlanta

4. USA

Abstract

We report a full-dimensional, permutationally invariant potential energy surface (PES) for the cyclic formic acid dimer.

Funder

National Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP03073D

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5. M. Havenith and O.Birer, in Handbook of High-resolution Spectroscopy, ed. M. Quack and F. Merkt, Wiley, 2011, vol. 2, pp. 1119–1128

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