The nuclear-spin-rotation constants of HCY, HSiY, and SiY(2) (Y=F, Cl): an ab initio study.
The nuclear-spin-rotation constants of fluoro- (HCF) and chloro- (HCCl) carbene, of the corresponding silylenes (HSiF and HSiCl), and of difluoro- and dichlorosilylene (SiF(2) and SiCl(2)) 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.
Rizzo
Antonio
A
Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche, loc. S. Cataldo, Pisa, Italy. rizzo@ipcf.cnr.it
Puzzarini
Cristina
C
Coriani
Sonia
S
Gauss
Jürgen
J