
Twocomponent Calculations for the Molecules Containing Superheavy Elements
YoungKyu Han, Cheolbeom Bae, SangKil Son, and Yoon Sup Lee
Abstract of the 82nd Annual Meeting of the Korean Chemical Society (Oct. 2324, 1998), p. 77 [BibTeX]
The quantum mechanical calculations have been actively progressing by many theoretical chemists in the field of superheavy (or transactinide) element chemistry. In the theoretical calculations of electronic structure for such molecules, highly accurate treatments of correlation and relativity are necessary to obtain reliable results. Among many approximate approaches, relativistic effective core potential(RECP) method is probably one of the most successful ones. We have developed twocomponent Kramers¡¯ restricted HartreeFock(KRHF) which includes spinorbit interactions from the HF level of theory using the RECP. The KRHF code utilizes the RECP with effective oneelectron spinorbit operator at the HF level and produces molecular spinors obeying the double group symmetry. We have implemented secondorder MøllerPlesset perturbation, configuration interaction, and coupledcluster methods based upon the KRHF molecular spinors. The geometry optimization using analytic gradient and normal mode analysis are also possible at the KRHF level for polyatomic molecules. Various dimmers and polyatomic molecules including superheavy elements have been calculated demonstrating that twocomponent approaches are very promising tools to study superheavy element chemistry. Tags: superheavy element,
spinorbit effect,
ECP,
RECP,
KAIST
