An ab initio quartic force field of SiHCl3 is derived using the second-order Møller-Plesset perturbation theory and Dunning's correlation consistent triple-zeta basis set. After a minor empirical adjustment for the six diagonal quadratic force constants, most fundamentals of SiHCl3 and SiDCl3 agree with the experimental values within 1 cm-1. Additionally the observed overtones, combinations and hot band centres can also be well reproduced. Vibrational analysis based on the second-order perturbation theory is carried out with the calculated force constants. Two sets of spectroscopic constants are predicted for 28SiH35Cl3 and 28SiD35Cl3, respectively.
|Original language||English (US)|
|Number of pages||6|
|State||Published - Apr 20 2003|