Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol

Abstract

We present an improved version of the anchor points reactive potential (APRP) method for potential energy surfaces; the improvement for the surfaces themselves consists of using a set of internal coordinates with better global behavior, and we also extend the method to fit the surface couplings. We use the newmethod to produce a 3 3 matrix of diabatic… (More)

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Cite this paper

@inproceedings{Yang2014FulldimensionalPA, title={Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol}, author={Ke Yang and Xuefei Xu and Jingjing Zheng and Donald G Truhlar}, year={2014} }