skip to main content

SciTech ConnectSciTech Connect

Title: Diabatization based on the dipole and quadrupole: The DQ method

In this work, we present a method, called the DQ scheme (where D and Q stand for dipole and quadrupole, respectively), for transforming a set of adiabatic electronic states to diabatic states by using the dipole and quadrupole moments to determine the transformation coefficients. It is more broadly applicable than methods based only on the dipole moment; for example, it is not restricted to electron transfer reactions, and it works with any electronic structure method and for molecules with and without symmetry, and it is convenient in not requiring orbital transformations. We illustrate this method by prototype applications to two cases, LiH and phenol, for which we compare the results to those obtained by the fourfold-way diabatization scheme.
Authors:
; ; ; ;  [1]
  1. Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant St. SE, Minneapolis, Minnesota 55455-0431 (United States)
Publication Date:
OSTI Identifier:
22308396
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 11; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DIPOLE MOMENTS; DIPOLES; ELECTRON TRANSFER; ELECTRONIC STRUCTURE; LITHIUM HYDRIDES; MOLECULES; PHENOL; QUADRUPOLE MOMENTS