The nuclear-spin-rotation constants of HCY, HSiY, and SiY2 (Y=F, Cl): An ab initio study

摘要

The nuclear-spin-rotation constants of fluoro- (HCF) and chloro- (HCCl) carbene, of the corresponding silylenes (HSiF and HSiCl), and of difluoro- and dichlorosilylene (SiF2 and SiCl2) are quantum-chemically investigated employing the coupled-cluster singles and doubles model augmented by a perturbative treatment of triple excitations together with various sequences of correlation-consistent basis sets. Theoretical best estimates are obtained through consideration of corrections for core correlation and of zero-point vibrational contributions. In addition, nuclear quadrupole coupling constants for the chlorine containing species are determined. A thorough comparison with experiment is made.