Two-Component Relativistic Calculations of Electric-Field Gradients Using Exact Decoupling Methods: Spin-orbit and Picture-Change Effects.

Autschbach, Jochen; Peng, Daoling; Reiher, Markus.

Afiliação

Autschbach J; Department of Chemistry, University at Buffalo, State University of New York , Buffalo, New York 14260-3000, United States.
Peng D; ETH Zürich , Laboratorium für Physikalische Chemie, Wolfgang-Pauli-Strasse 10, CH-8093 Zürich, Switzerland.
Reiher M; ETH Zürich , Laboratorium für Physikalische Chemie, Wolfgang-Pauli-Strasse 10, CH-8093 Zürich, Switzerland.

J Chem Theory Comput ; 8(11): 4239-48, 2012 Nov 13.

Article em En | MEDLINE | ID: mdl-26605587

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2012 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2012 Tipo de documento: Article