Interpolation of multidimensional diabatic potential energy matrices | Zendy

O. Godsi | Zendy; Christian Evenhuis | Zendy; Michael A. Collins | Zendy

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Interpolation of multidimensional diabatic potential energy matrices

Author(s) -

O. Godsi,

Christian Evenhuis,

Michael A. Collins

Publication year - 2006

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.2338912

Subject(s) - diabatic , interpolation (computer graphics) , potential energy , environmental science , mathematics , statistical physics , physics , classical mechanics , thermodynamics , adiabatic process , motion (physics)

A method for constructing diabatic potential energy matrices by interpolation of ab initio quantum chemistry data is described and tested. This approach is applicable to any number of interacting electronic states, and relies on a formalism and a computational procedure that are more general than those presented previously for the case of two electronic states. The method is tested against an analytic model for three interacting electronic states of NH(3) (+).

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