Permutationally Invariant, Reproducing Kernel-Based Potential Energy Surfaces for Polyatomic Molecules: From Formaldehyde to Acetone
Author:
Affiliation:
1. Department of Chemistry, University of Basel, Klingelbergstrasse 80, 4056 Basel, Switzerland
Funder
Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung
Air Force Office of Scientific Research
Universit?t Basel
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00535
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5. A new ab initio potential-energy surface of HO2(X2A″) and quantum studies of HO2 vibrational spectrum and rate constants for the H+O2↔O+OH reactions
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