Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 22, Issue 24, Pages 13516-13527Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cp01754j
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Funding
- Department of Energy Grant [DE-SC0015997]
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A four-state diabatic potential energy matrix (DPEM),H-d, for the description of the nonadiabatic quenching of OH(A(2)sigma(+)) by collisions with H(2)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 ofab initioandH(d)determined minima, saddle points, and energy minimized points onC(2v),C-s,C-infinity v, andC(1)(noncoplanar) portions of two conical intersection seams are used to establish the accuracy of theH(d).
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