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A global coupled cluster potential energy surface for HCl + OH ↔ Cl + H 2 O

Journal Article · · Physical Chemistry Chemical Physics. PCCP (Print)
DOI:https://doi.org/10.1039/c7cp00920h· OSTI ID:1535191
 [1];  [2];  [2];  [3]
  1. Institute of Theoretical and Computational Chemistry; Key Laboratory of Mesoscopic Chemistry; School of Chemistry and Chemical Engineering; Nanjing University; Nanjing 210093; DOE/OSTI
  2. Department of Chemistry and Chemical Biology; University of New Mexico; Albuquerque; USA
  3. Institute of Theoretical and Computational Chemistry; Key Laboratory of Mesoscopic Chemistry; School of Chemistry and Chemical Engineering; Nanjing University; Nanjing 210093
+ Show Author Affiliations

A new and more accurate full-dimensional global potential energy surface (PES) for the ground electronic state of the ClH2O system is developed by using the permutation invariant polynomial-neural network (PIP-NN) method to fit 15 777 points obtained using an explicitly correlated unrestricted coupled-cluster method with single, double, and perturbative triple excitations (UCCSD(T)-F12b).

Research Organization:
Univ. of New Mexico, Albuquerque, NM (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0015997
OSTI ID:
1535191
Journal Information:
Physical Chemistry Chemical Physics. PCCP (Print), Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Issue: 15 Vol. 19; ISSN 1463-9076; ISSN PPCPFQ
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English

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