An ab initio anharmonic force field of SiHCl3

Jing Jing Zheng, Sheng Gui He, Shui Ming Hu, Qing Shi Zhu

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Abstract

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 languageEnglish (US)
Pages (from-to)1165-1170
Number of pages6
JournalMolecular Physics
Volume101
Issue number8
StatePublished - Apr 20 2003

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    Zheng, J. J., He, S. G., Hu, S. M., & Zhu, Q. S. (2003). An ab initio anharmonic force field of SiHCl3. Molecular Physics, 101(8), 1165-1170.