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

Physical Chemistry Chemical Physics : PCCP
Christopher L MalbonDavid R Yarkony

Abstract

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. 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.

References

Jun 16, 2006·The Journal of Chemical Physics·Mariví Ortiz-SuárezH Floyd Davis
Sep 27, 2006·The Journal of Chemical Physics·Oded GodsiMichael A Collins
Oct 21, 2011·The Journal of Chemical Physics·Julia H LehmanMarsha I Lester
Dec 24, 2011·The Journal of Chemical Physics·Michael A CollinsDong H Zhang
Apr 23, 2013·The Journal of Physical Chemistry. a·Joseph Dillon, David R Yarkony
Apr 26, 2013·The Journal of Chemical Physics·Jun ChenDong H Zhang
Aug 21, 2013·The Journal of Chemical Physics·Joseph Dillon, David R Yarkony
Nov 10, 2014·The Journal of Chemical Physics·Qianli MaPaul J Dagdigian
Mar 17, 2016·Annual Review of Physical Chemistry·Dong H Zhang, Hua Guo
Oct 7, 2016·Physical Chemistry Chemical Physics : PCCP·Hua Guo, David R Yarkony

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Citations

Nov 20, 2020·Chemical Reviews·Julia Westermayr, Philipp Marquetand
Sep 25, 2020·The Journal of Physical Chemistry Letters·Jun LiHua Guo

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