On the representation of coupled adiabatic potential energy surfaces using quasi-diabatic Hamiltonians: a distributed origins expansion approach

The Journal of Chemical Physics
Xiaolei Zhu, David R Yarkony

Abstract

In two previous papers we have introduced a method to generate coupled quasi-diabatic Hamiltonians (H(d)) that are capable of representing adiabatic energies, energy gradients, and derivative couplings over a wide range of geometries including seams of conical intersection. In this work, two new synergistic features are introduced. Firstly, the functional form of H(d) is generalized. Rather than requiring there to be a low energy point of high symmetry to serve as the unique origin, functions centered on points distributed in nuclear coordinate space are used in the polynomials that comprise the matrix elements in H(d). The use of functions with distributed origins, allows reproduction of the ab initio data with lower order expansions, and offers the possibility of describing multichannel dissociation. The fitting algorithm is combined with a three-step procedure in which the domain of H(d) is extended from a core set of nuclear configurations to a region of nuclear coordinate space appropriate for nuclear dynamics, with a prescribed accuracy. This significant extension of the domain of definition compared to our original work, which is facilitated by the distributed origin approach, is achieved largely through the use of surfa...Continue Reading

References

Jul 21, 2004·The Journal of Chemical Physics·David R Yarkony
Jul 23, 2004·The Journal of Chemical Physics·Alexandra Viel, Wolfgang Eisfeld
Jul 23, 2004·The Journal of Chemical Physics·Hans LischkaRon Shepard
Jul 30, 2004·The Journal of Chemical Physics·Christian R Evenhuis, Michael A Collins
Jun 11, 2005·The Journal of Chemical Physics·Wolfgang Eisfeld, Alexandra Viel
Oct 15, 2005·The Journal of Chemical Physics·Christian R EvenhuisMichael A Collins
Sep 27, 2006·The Journal of Chemical Physics·Oded GodsiMichael A Collins
Nov 27, 2007·The Journal of Chemical Physics·Ahren W Jasper, Donald G Truhlar
Dec 3, 2008·The Journal of Chemical Physics·Wenzhen LaiHua Guo
Feb 5, 2009·The Journal of Chemical Physics·Zhi WangPeng Zhang
Apr 29, 2010·The Journal of Chemical Physics·Daniel Opalka, Wolfgang Domcke

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Citations

Apr 23, 2013·The Journal of Physical Chemistry. a·Joseph Dillon, David R Yarkony
Oct 23, 2012·The Journal of Chemical Physics·Joseph Dillon, David R Yarkony
Sep 4, 2012·The Journal of Chemical Physics·Joaquim Jornet-SomozaFabien Gatti
Jun 16, 2014·The Journal of Chemical Physics·Wolfgang EisfeldAlexandra Viel
Jan 23, 2017·The Journal of Chemical Physics·Wolfgang Eisfeld, Alexandra Viel
Oct 7, 2016·Physical Chemistry Chemical Physics : PCCP·Hua Guo, David R Yarkony
Oct 16, 2018·Physical Chemistry Chemical Physics : PCCP·Zoltan VargaDonald G Truhlar
Apr 10, 2020·The Journal of Chemical Physics·Hans LischkaZhiyong Zhang
Jun 17, 2020·Physical Chemistry Chemical Physics : PCCP·Christopher L MalbonDavid R Yarkony
Dec 8, 2020·Physical Chemistry Chemical Physics : PCCP·Joy DuttaSatrajit Adhikari
Dec 22, 2020·Physical Chemistry Chemical Physics : PCCP·Zhengxi YinDong H Zhang
Nov 11, 2020·The Journal of Chemical Physics·Bijit MukherjeeSatrajit Adhikari
Nov 20, 2020·Chemical Reviews·Julia Westermayr, Philipp Marquetand
Nov 26, 2020·The Journal of Physical Chemistry. a·Yafu GuanDavid R Yarkony
Oct 17, 2019·The Journal of Physical Chemistry. a·Yuchen WangDavid R Yarkony

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