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

Teplukhin, Alexander; Kendrick, Brian Kent

doi:10.1063/1.5145011

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

Journal Article · 20 March 2020 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5145011 · OSTI ID:1630885

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Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

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 $\overset{}{X}^{2} Π$ PESs (both A' and A") of ArNO computed at the CCSD(T)/CBS level of theory. The equilibrium geometries and the well depths (D_e) 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 J_tot = 6.5. The recommended dissociation energies are D₀ = 97.2 cm^-1 for the adiabatic ground state and D_e = 133.7 (128.1) cm^-1 for A' (A")

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1630885

Alternate ID(s):: OSTI ID: 1605611

Report Number(s):: LA-UR-20-20133; TRN: US2200950

Journal Information:: Journal of Chemical Physics, Vol. 152, Issue 11; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 1 work

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36 MATERIALS SCIENCE
inorganic and physical chemistry
arno
potential energy surface

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

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