Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418487 | Journal of Molecular Structure: THEOCHEM | 2008 | 5 Pages |
Abstract
The coupled-cluster singles-doubles-approximate-triples [CCSD(T)] theory in combination with the correlation-consistent quintuple basis set (aug-cc-pV5Z) is used to investigate the spectroscopic properties of the SiH(X2Î ) radical. The adiabatic potential energy curve is calculated over the internuclear separation range from 0.09 to 2.51 nm and is fitted to the analytic Murrell-Sorbie function, which is employed to accurately calculate the spectroscopic parameters, ÏeÏe, αe and Be. The present De, Re, Ïe, ÏeÏe, αe and Be results are of 3.1806 eV, 0.15223 nm, 2046.914 cmâ1, 36.7711 cmâ1, 0.2178 cmâ1 and 7.4779 cmâ1, respectively, which are in excellent agreement with the experimental findings. With the potential obtained at the CCSD(T)/aug-cc-pV5Z level of theory, a total of 21 vibrational states is found when J = 0 by numerically solving the radial Schrödinger equation of nuclear motion. For each vibrational state, the vibrational level, classical turning points, inertial rotation constant and centrifugal distortion constants are reported for the first time.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
De-Heng Shi, Jin-Ping Zhang, Jin-Feng Sun, Zun-Lue Zhu, Ben-Hai Yu, Yu-Fang Liu,