Construction of Quasi-diabatic Hamiltonians That Accurately Represent ab Initio Determined Adiabatic Electronic States Coupled by Conical Intersections for Systems on the Order of 15 Atoms. Application to Cyclopentoxide Photoelectron Detachment in the Full 39 Degrees of Freedom.

Yifan Shen,David R. Yarkony

Construction of Quasi-diabatic Hamiltonians That Accurately Represent ab Initio Determined Adiabatic Electronic States Coupled by Conical Intersections for Systems on the Order of 15 Atoms. Application to Cyclopentoxide Photoelectron Detachment in the Full 39 Degrees of Freedom.

2020

Yifan Shen
David R. Yarkony

We present, for systems of moderate dimension, a fitting framework to construct quasi-diabatic Hamiltonians that accurately represent ab initio adiabatic electronic structure data including the eff...

Keywords:

Diabatic
Ab initio
electronic states
Molecular physics
Conical surface
Electronic structure
Computational chemistry
Atom
Chemistry
Adiabatic process

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