Journal ArticleDOI
Electronic non-adiabatic transitions derivation of the general adiabatic-diabatic transformation matrix
TLDR
In this paper, the general adiabatic-diabatic transformation matrix is derived from the non-adiabatic transition matrix, and the transition matrix can be expressed asAbstract:
(1980). Electronic non-adiabatic transitions derivation of the general adiabatic-diabatic transformation matrix. Molecular Physics: Vol. 40, No. 4, pp. 1011-1013.read more
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Multimode molecular dynamics beyond the Born-Oppenheimer approximation
TL;DR: Theorie des effets de couplage vibronique multimodes is described in this paper, where couplages mettant en jeu des modes and des etats degeneres.
Journal ArticleDOI
Conditions for the definition of a strictly diabatic electronic basis for molecular systems
C. Alden Mead,Donald G. Truhlar +1 more
TL;DR: In this paper, a strictly diabatic electronic basis is defined as one for which all components of the nuclear momentum coupling vanish, and it is shown that such a basis does not exist.
Journal ArticleDOI
Conical Intersections: The New Conventional Wisdom
TL;DR: In this article, the theory of conical intersections is reviewed, and it is shown that the Born−Oppenheimer separation of nuclear and electronic motion has a strong effect on conical intersection theory.
Journal ArticleDOI
The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics
TL;DR: Diabatic states have a long history in chemistry, beginning with early valence bond pictures of molecular bonding and extending through the construction of model potential energy surfaces to the modern proliferation of methods for computing these elusive states as mentioned in this paper.
References
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Journal ArticleDOI
Diabatic and adiabatic representations for atomic collision problems.
TL;DR: In this paper, the Born-Oppenheimer separation into electronic and heavy-particle coordinates is re-examined, and the coupled equations that result for the heavyparticle motion are expressed in a particularly simple form.
Journal ArticleDOI
Adiabatic and diabatic representations for atom-molecule collisions: Treatment of the collinear arrangement
TL;DR: In this paper, some aspects of the atom-molecule interactions are extended to include electronic transitions and the main emphasis is directed towards the close relationship between the adiabatic and the diabatic representations.
Journal ArticleDOI
Adiabatic and diabatic representations for atom-diatom collisions: Treatment of the three-dimensional case
TL;DR: In this paper, a previous treatment of the adiabatic and diabatic representations for an atom-diatom system in the frame of the collinear arrangement is extended to three dimensions.
Journal ArticleDOI
Incorporation of electronically nonadiabatic effects into bimolecular reactive systems. II. The collinear (H2 + H+, H2+ + H) system
Zvi H. Top,Michael Baer +1 more
TL;DR: In this article, an exact quantum study of the collinear reactive (H 2 + H +, H 2 + + H) system with the emphasis on electronic nonadiabatic processes is presented.
Journal ArticleDOI
Role of Potential Curve Crossing in Subexcitation Molecular Collisions: Exact (Two‐State) Computations vs Decoupling Approximations for Resonance Positions
TL;DR: In this article, exact numerical solutions for two-state curve-crossing problems in the subexcitation region are presented and discussed in terms of various decoupling schemes, and the energies of the bound states in the closed channel are used as approximations for the resonance positions.
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