Dynamic mapping of conical intersection seams: A general method for incorporating the geometric phase in adiabatic dynamics in polyatomic systems

Xie, Changjian; Malbon, Christopher L.; Yarkony, David R.; Guo, Hua

doi:10.1063/1.4990002

Title: Dynamic mapping of conical intersection seams: A general method for incorporating the geometric phase in adiabatic dynamics in polyatomic systems

Journal Article · Thu Jul 27 00:00:00 EDT 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4990002· OSTI ID:1474044

Xie, Changjian ^[1];

^[2];

^[1]

Univ. of New Mexico, Albuquerque, NM (United States). Dept. of Chemistry and Chemical Biology
Johns Hopkins Univ., Baltimore, MD (United States). Dept. of Chemistry

The incorporation of the geometric phase in single-state adiabatic dynamics near a conical intersection (CI) seam has so far been restricted to molecular systems with high symmetry or simple model Hamiltonians. This is due to the fact that the ab initio determined derivative coupling (DC) in a multi-dimensional space is not curl-free, thus making its line integral path dependent. In a recent work [C. L. Malbon et al., J. Chem. Phys. 145, 234111 (2016)], we proposed a new and general approach based on an ab initio determined diabatic representation consisting of only two electronic states, in which the DC is completely removable, so that its line integral is path independent in the simply connected domains that exclude the CI seam. Then with the CIs included, the line integral of the single-valued DC can be used to construct the complex geometry-dependent phase needed to exactly eliminate the double-valued character of the real-valued adiabatic electronic wavefunction. This geometry-dependent phase gives rise to a vector potential which, when included in the adiabatic representation, rigorously accounts for the geometric phase in a system with an arbitrary locus of the CI seam and an arbitrary number of internal coordinates. Here, we demonstrate this approach in a three-dimensional treatment of the tunneling facilitated dissociation of the S₁ state of phenol, which is affected by a C_s symmetry allowed but otherwise accidental seam of CI. Here, since the space is three-dimensional rather than two-dimensional, the seam is a curve rather than a point. The nodal structure of the ground state vibronic wavefunction is shown to map out the seam of CI.

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Research Organization:: Univ. of New Mexico, Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC); National Science Foundation (NSF)

Contributing Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Grant/Contract Number:: SC0015997; CHE-1361121

OSTI ID:: 1474044

Alternate ID(s):: OSTI ID: 1372945

Journal Information:: Journal of Chemical Physics, Vol. 147, Issue 4; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

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Cited by: 22 works

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Title: Dynamic mapping of conical intersection seams: A general method for incorporating the geometric phase in adiabatic dynamics in polyatomic systems

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