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

Abstract

A new and more accurate full-dimensional global potential energy surface (PES) for the ground electronic state of the ClH 2O 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).

Authors:
ORCiD logo [1];  [2];  [2]; ORCiD logo [1]
  1. Institute of Theoretical and Computational Chemistry; Key Laboratory of Mesoscopic Chemistry; School of Chemistry and Chemical Engineering; Nanjing University; Nanjing 210093
  2. Department of Chemistry and Chemical Biology; University of New Mexico; Albuquerque; USA
Publication Date:
Research Org.:
Univ. of New Mexico, Albuquerque, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1535191
DOE Contract Number:  
SC0015997
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 19; Journal Issue: 15; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
Chemistry; Physics

Citation Formats

Zuo, Junxiang, Zhao, Bin, Guo, Hua, and Xie, Daiqian. A global coupled cluster potential energy surface for HCl + OH ↔ Cl + H 2 O. United States: N. p., 2017. Web. doi:10.1039/c7cp00920h.
Zuo, Junxiang, Zhao, Bin, Guo, Hua, & Xie, Daiqian. A global coupled cluster potential energy surface for HCl + OH ↔ Cl + H 2 O. United States. doi:10.1039/c7cp00920h.
Zuo, Junxiang, Zhao, Bin, Guo, Hua, and Xie, Daiqian. Sun . "A global coupled cluster potential energy surface for HCl + OH ↔ Cl + H 2 O". United States. doi:10.1039/c7cp00920h.
@article{osti_1535191,
title = {A global coupled cluster potential energy surface for HCl + OH ↔ Cl + H 2 O},
author = {Zuo, Junxiang and Zhao, Bin and Guo, Hua and Xie, Daiqian},
abstractNote = {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).},
doi = {10.1039/c7cp00920h},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 15,
volume = 19,
place = {United States},
year = {2017},
month = {1}
}

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