Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5417938 | 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 CH(X2Î ) radical. The accurate adiabatic potential energy curve is calculated over the internuclear separation ranging from 0.07 to 2.45 nm and is fitted to the analytic Murrell-Sorbie function, which is employed to determine the spectroscopic parameters, ÏeÏe, αe and Be. The present De, Re, Ïe, ÏeÏe, αe and Be values are of 3.6261 eV, 0.11199 nm, 2856.312 cmâ1, 64.9321 cmâ1, 0.5452 cmâ1 and 14.457 cmâ1, respectively. Excellent agreement is obtained when they are compared with the available measurements. With the potential obtained at the CCSD(T)/aug-cc-pV5Z level of theory, a total of 18 vibrational states is predicted when J = 0 by numerically solving the radial Schrödinger equation of nuclear motion. The complete vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants are reproduced for the CH(X2Î ) radical when J = 0 for the first time, which are in good agreement with the available RKR data.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
De-Heng Shi, Jin-Ping Zhang, Jin-Feng Sun, Yu-Fang Liu, Zun-Lue Zhu, Ben-Hai Yu,