학술논문
Frontier orbital consistent quantum capping potential (FOC-QCP) for bulky ligand of transition metal complexes
Document Type
Academic Journal
Source
Journal of Physical Chemistry A. March 6, 2008, Vol. 112 Issue 9, 1946-1955
Subject
Language
English
ISSN
1089-5639
Abstract
Chemically reasonable models of P[R.sub.3] (R = Me, Et, Pr, and Bu) were generated to carry out post-Hartree-Fock calculations of the large transition metal complexes. The results indicate that coupled cluster singles and doubles with noniterative evaluation of triples (CCSDT) method with the frontier orbital consistent quantum capping potential + steric repulsion correction (FOC-QCP + SRC) can be applied to theoretically study the large transition metal complexes including tert-phosphine.