On the elimination of the electronic structure bottleneck in on the fly nonadiabatic dynamics for small to moderate sized (10-15 atom) molecules using fit diabatic representations based solely on ab initio electronic structure data: The photodissociation of phenol

The Journal of Chemical Physics
Xiaolei Zhu, David R Yarkony

Abstract

In this work, we demonstrate that for moderate sized systems, here a system with 13 atoms, global coupled potential energy surfaces defined for several electronic states over a wide energy range and for distinct regions of nuclear coordinate space characterized by distinct electron configurations, can be constructed with precise energetics and an excellent description of non-adiabatic interactions in all regions. This is accomplished using a recently reported algorithm for constructing quasi-diabatic representations, H(d), of adiabatic electronic states coupled by conical intersections. In this work, the algorithm is used to construct an H(d) to describe the photodissociation of phenol from its first and second excited electronic states. The representation treats all 33 internal degrees of freedom in an even handed manner. The ab initio adiabatic electronic structure data used to construct the fit are obtained exclusively from multireference configuration interaction with single and double excitation wave functions comprised of 88 × 10(6) configuration state functions, at geometries determined by quasi-classical trajectories. Since the algorithm uses energy gradients and derivative couplings in addition to electronic energies t...Continue Reading

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Citations

Jun 10, 2016·Journal of the American Chemical Society·Changjian XieHua Guo
Apr 1, 2017·Journal of Chemical Theory and Computation·Changjian XieHua Guo
Oct 7, 2016·Physical Chemistry Chemical Physics : PCCP·Hua Guo, David R Yarkony
Mar 25, 2019·The Journal of Chemical Physics·Rajwant Kaur, Ralph Welsch
Apr 10, 2020·The Journal of Chemical Physics·Hans LischkaZhiyong Zhang
Jul 25, 2018·The Journal of Chemical Physics·Hsin Ying LaiChien-Ming Tseng
Feb 3, 2018·The Journal of Chemical Physics·Brian K Kendrick
Oct 17, 2019·The Journal of Chemical Physics·Wan Ru JhangChien-Ming Tseng
Nov 13, 2020·The Journal of Physical Chemistry. a·Graham A CooperMichael N R Ashfold
Oct 17, 2019·The Journal of Physical Chemistry. a·Yuchen WangDavid R Yarkony

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