On the consequences of nonremovable derivative couplings. I. The geometric phase and quasidiabatic states: A numerical study
Journal Article
·
· Journal of Chemical Physics
- Department of Chemistry, The Johns Hopkins University, Baltimore, Maryland 21218 (United States)
Conical intersections complicate the computational treatment of nuclear dynamics in the adiabatic state basis through the geometric phase effect and singularities in the derivative couplings. The diabatic representation seeks to eliminate these difficulties. However, the adiabatic to diabatic state transformation is necessarily approximate in a polyatomic molecule since the derivative couplings cannot be rigorously removed. This point is rarely considered when constructing approximate diabatic states. The nonremovable part of the derivative couplings is investigated by considering the integral of the derivative coupling along closed loops in the vicinity of the 1{sup 2}{ital A}{prime}{endash}2{sup 2}{ital A}{prime} seam of conical intersections in H{sub 3}. {copyright} {ital 1996 American Institute of Physics.}
- DOE Contract Number:
- FG02-91ER14189
- OSTI ID:
- 397446
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 23 Vol. 105; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
Similar Records
On the adiabatic to diabatic states transformation in the presence of a conical intersection: A most diabatic basis from the solution to a Poisson{close_quote}s equation. I
On the incorporation of the geometric phase in general single potential energy surface dynamics: A removable approximation to ab initio data
On the role of conical intersections in photodissociation. V. Conical intersections and the geometric phase in the photodissociation of methyl mercaptan
Journal Article
·
Wed Jul 01 00:00:00 EDT 1998
· Journal of Chemical Physics
·
OSTI ID:636136
On the incorporation of the geometric phase in general single potential energy surface dynamics: A removable approximation to ab initio data
Journal Article
·
Mon Dec 19 19:00:00 EST 2016
· Journal of Chemical Physics
·
OSTI ID:1465365
On the role of conical intersections in photodissociation. V. Conical intersections and the geometric phase in the photodissociation of methyl mercaptan
Journal Article
·
Wed May 01 00:00:00 EDT 1996
· Journal of Chemical Physics
·
OSTI ID:283808