Diabatization based on the dipole and quadrupole: The DQ method

Journal Article · Sun Sep 21 04:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4894472· OSTI ID:22308396

Hoyer, Chad E.; Xu, Xuefei; Ma, Dongxia; Gagliardi, Laura

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.

• OSTI ID: 22308396
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 11 Vol. 141; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
DIPOLE MOMENTS
DIPOLES
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
LITHIUM HYDRIDES
MOLECULES
PHENOL
QUADRUPOLE MOMENTS