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Title: Three-dimensional potential energy surfaces of ArNO ($$\tilde{X}$$2Π)

Abstract

Until now, the potential energy surfaces (PESs) of the ArNO complex found in the literature were two-dimensional, with the NO interatomic distance being fixed. In this work, we present the first accurate three-dimensional ground state X 2 Π PESs (both A' and A") of ArNO computed at the CCSD(T)/CBS level of theory. The equilibrium geometries and the well depths (De) are compared to several other electronic structure methods. We found that using the multireference method, MRCI-F12 makes the surfaces much shallower (by 25%) and the depth of the surfaces does not agree with experimental data. The explicitly correlated coupled-cluster method underestimates the well depth as well. Analytic representations for both A' and A" surfaces were fit to 4380 ab initio points to within 2.71 cm-1.A three-dimensional Numerov propagator method in Delves coordinates is used to compute the bound state spectrum up to Jtot = 6.5. The recommended dissociation energies are D0 = 97.2 cm-1 for the adiabatic ground state and De = 133.7 (128.1) cm-1 for A' (A")

Authors:
ORCiD logo [1]; ORCiD logo [1]
+ Show Author Affiliations
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1630885
Alternate Identifier(s):
OSTI ID: 1605611
Report Number(s):
LA-UR-20-20133
Journal ID: ISSN 0021-9606; TRN: US2200950
Grant/Contract Number:  
89233218CNA000001
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 152; Journal Issue: 11; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; inorganic and physical chemistry; arno; potential energy surface

Citation Formats

Teplukhin, Alexander, and Kendrick, Brian Kent. Three-dimensional potential energy surfaces of ArNO ($\tilde{X}$2Π). United States: N. p., 2020. Web. doi:10.1063/1.5145011.
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Teplukhin, Alexander, & Kendrick, Brian Kent. Three-dimensional potential energy surfaces of ArNO ($\tilde{X}$2Π). United States. https://doi.org/10.1063/1.5145011
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Teplukhin, Alexander, and Kendrick, Brian Kent. Fri . "Three-dimensional potential energy surfaces of ArNO ($\tilde{X}$2Π)". United States. https://doi.org/10.1063/1.5145011. https://www.osti.gov/servlets/purl/1630885.
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@article{osti_1630885,
title = {Three-dimensional potential energy surfaces of ArNO ($\tilde{X}$2Π)},
author = {Teplukhin, Alexander and Kendrick, Brian Kent},
abstractNote = {Until now, the potential energy surfaces (PESs) of the ArNO complex found in the literature were two-dimensional, with the NO interatomic distance being fixed. In this work, we present the first accurate three-dimensional ground state X2Π PESs (both A' and A") of ArNO computed at the CCSD(T)/CBS level of theory. The equilibrium geometries and the well depths (De) are compared to several other electronic structure methods. We found that using the multireference method, MRCI-F12 makes the surfaces much shallower (by 25%) and the depth of the surfaces does not agree with experimental data. The explicitly correlated coupled-cluster method underestimates the well depth as well. Analytic representations for both A' and A" surfaces were fit to 4380 ab initio points to within 2.71 cm-1.A three-dimensional Numerov propagator method in Delves coordinates is used to compute the bound state spectrum up to Jtot = 6.5. The recommended dissociation energies are D0 = 97.2 cm-1 for the adiabatic ground state and De = 133.7 (128.1) cm-1 for A' (A")},
doi = {10.1063/1.5145011},
journal = {Journal of Chemical Physics},
number = 11,
volume = 152,
place = {United States},
year = {2020},
month = {3}
}
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