Main Group Effective Nuclear Charges for Spin-Orbit Calculations
Date
Authors
Major Professor
Advisor
Committee Member
Journal Title
Journal ISSN
Volume Title
Publisher
Authors
Research Projects
Organizational Units
The Department of Chemistry seeks to provide students with a foundation in the fundamentals and application of chemical theories and processes of the lab. Thus prepared they me pursue careers as teachers, industry supervisors, or research chemists in a variety of domains (governmental, academic, etc).
History
The Department of Chemistry was founded in 1880.
Dates of Existence
1880-present
Related Units
- College of Liberal Arts and Sciences (parent college)
Journal Issue
Is Version Of
Versions
Series
Department
Abstract
The effective nuclear charges (Z.,ff), which are empirical parameters in an approximate spin-orbit Hamiltonian, are determined for main group elements in the second to fifth periods by using experimental results for the fine structure splittings (FSS) in II states of diatomic hydrides. All calculations use full valence multiconfiguration self-consistent field (MCSCF) wave functions with the effective core potential (ECP) basis sets proposed by Stevens et al., augmented by one set of polarization functions. These effective nuclear charges are tested by predicting the FSS in many diatomic molecules and are then applied to evaluate the relativistic potential energy curves of the methylene analogs AHz (A = C, Si, Ge, and Sn), as well as XHX and NaX (X = Br and 1).
Comments
Reprinted (adapted) with permission from Journal of Physical Chemistry 99 (1995): 12764, doi:10.1021/j100034a013. Copyright 1995 American Chemical Society.