On the nonadiabatic collisional quenching of OH(A) by H2: a four coupled quasi-diabatic state description

Malbon, Christopher L.; Zhao, Bin; Guo, Hua; Yarkony, David R.

doi:10.1039/D0CP01754J

Title: On the nonadiabatic collisional quenching of OH(A) by H₂: a four coupled quasi-diabatic state description

Abstract

A four-state diabatic potential energy matrix (DPEM), H^d, for the description of the nonadiabatic quenching of OH(A²Σ⁺) by collisions with H₂ is reported. The DPEM is constructed as a fit to adiabatic energies, energy gradients, and derivative couplings obtained exclusively from multireference configuration interaction wave functions. A four-adiabatic-electronic-state representation is used in order to describe all energetically accessible regions of the nuclear coordinate space. Partial permutation-inversion symmetry is incorporated into the representation. Here, the fit is based on electronic structure data at 42 882 points, described by over 1.6 million least squares equations with a root mean square (mean unsigned) error of 178(83) cm^–1. Comparison of ab initio and H^d determined minima, saddle points, and energy minimized points on C_2v, C_s, C_∞v, and C₁ (noncoplanar) portions of two conical intersection seams are used to establish the accuracy of the H^d.

Authors:

^[1];

^[2];

^[3];

^[1]

Johns Hopkins Univ., Baltimore, MD (United States)
Univ. of New Mexico, Albuquerque, NM (United States); Univ. Bielefeld (Germany)
Univ. of New Mexico, Albuquerque, NM (United States)

Publication Date:: 2020-06-08

Research Org.:: Johns Hopkins Univ., Baltimore, MD (United States)

Sponsoring Org.:: USDOE Office of Nuclear Energy (NE), Nuclear Fuel Cycle and Supply Chain. Office of Advanced Fuels Technologies; USDOE Office of Science (SC)

OSTI Identifier:: 1637265

Alternate Identifier(s):: OSTI ID: 1633364

Grant/Contract Number:: SC0015997

Resource Type:: Accepted Manuscript

Journal Name:: Physical Chemistry Chemical Physics. PCCP

Additional Journal Information:: Journal Volume: 22; Journal Issue: 24; Journal ID: ISSN 1463-9076

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

Subject:: 74 ATOMIC AND MOLECULAR PHYSICS; 79 ASTRONOMY AND ASTROPHYSICS; photochemistry; conical; intersections

Citation Formats


                    Malbon, Christopher L., Zhao, Bin, Guo, Hua, and Yarkony, David R. On the nonadiabatic collisional quenching of OH(A) by H2: a four coupled quasi-diabatic state description.  United States: N. p., 2020. 
Web.  doi:10.1039/D0CP01754J.

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                    Malbon, Christopher L., Zhao, Bin, Guo, Hua, & Yarkony, David R. On the nonadiabatic collisional quenching of OH(A) by H2: a four coupled quasi-diabatic state description.  United States.  https://doi.org/10.1039/D0CP01754J

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                    Malbon, Christopher L., Zhao, Bin, Guo, Hua, and Yarkony, David R. Mon .  
"On the nonadiabatic collisional quenching of OH(A) by H2: a four coupled quasi-diabatic state description".  United States.  https://doi.org/10.1039/D0CP01754J.  https://www.osti.gov/servlets/purl/1637265.

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@article{osti_1637265,

  title        = {On the nonadiabatic collisional quenching of OH(A) by H2: a four coupled quasi-diabatic state description},

  author       = {Malbon, Christopher L. and Zhao, Bin and Guo, Hua and Yarkony, David R.},

  abstractNote = {A four-state diabatic potential energy matrix (DPEM), Hd, for the description of the nonadiabatic quenching of OH(A2Σ+) by collisions with H2 is reported. The DPEM is constructed as a fit to adiabatic energies, energy gradients, and derivative couplings obtained exclusively from multireference configuration interaction wave functions. A four-adiabatic-electronic-state representation is used in order to describe all energetically accessible regions of the nuclear coordinate space. Partial permutation-inversion symmetry is incorporated into the representation. Here, the fit is based on electronic structure data at 42 882 points, described by over 1.6 million least squares equations with a root mean square (mean unsigned) error of 178(83) cm–1. Comparison of ab initio and Hd determined minima, saddle points, and energy minimized points on C2v, Cs, C∞v, and C1 (noncoplanar) portions of two conical intersection seams are used to establish the accuracy of the Hd.},

  doi          = {10.1039/D0CP01754J},

  journal      = {Physical Chemistry Chemical Physics. PCCP},

  number       = 24,

  volume       = 22,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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Title: On the nonadiabatic collisional quenching of OH(A) by H2: a four coupled quasi-diabatic state description

Abstract

Citation Formats

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