Formic Acid–Ammonia Heterodimer: A New Δ-Machine Learning CCSD(T)-Level Potential Energy Surface Allows Investigation of the Double Proton Transfer-Reference-Cited by-同舟云学术

Formic Acid–Ammonia Heterodimer: A New Δ-Machine Learning CCSD(T)-Level Potential Energy Surface Allows Investigation of the Double Proton Transfer

Published:2024-02-21 Issue:5 Volume:20 Page:1821-1828
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Houston Paul L.¹^ORCID,Qu Chen²^ORCID,Yu Qi³^ORCID,Pandey Priyanka³^ORCID,Conte Riccardo⁴^ORCID,Nandi Apurba³⁵^ORCID,Bowman Joel M.³^ORCID,Kukolich Stephen G.⁶^ORCID

Affiliation:

1. Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, U.S.A. and Department of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332, United States

2. Independent Researcher, Toronto, Ontario M9B0E3, Canada

3. Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States

4. Dipartimento di Chimica, Università Degli Studi di Milano, Via Golgi 19, Milano 20133, Italy

5. Department of Physics and Materials Science, University of Luxembourg, Luxembourg City L-1511, Luxembourg

6. Department of Chemistry and Biochemistry, University of Arizona, 1306 E. University Avenue, Tucson, Arizona 85721, United States

Funder

Universit? degli Studi di Milano

Division of Chemistry

National Aeronautics and Space Administration

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c01273

Reference47 articles.

1. Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface

2. Mode-specific tunneling using the Qim path: Theory and an application to full-dimensional malonaldehyde

3. Ring-Polymer Instanton Tunneling Splittings of Tropolone and Isotopomers using a Δ-Machine Learned CCSD(T) Potential: Theory and Experiment Shake Hands

4. High-Resolution Infrared Spectroscopy of the Formic Acid Dimer

5. The Barrier to Proton Transfer in the Dimer of Formic Acid: A Pure Rotational Study

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