Anharmonic effects in the infra-red spectrum of SiH3Br — an ab initio study

✍ Scribed by Günter Klatt; Andrew Willets; Nicholas C. Handy

• Publisher: Elsevier Science
• Year: 1996
• Tongue: English
• Weight: 440 KB
• Volume: 249
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(95)01402-0

✦ Synopsis

The potential energy surface of SiH3Br was calculated up to quartic terms by ab initio quantum chemistry. To obtain the harmonic force field we performed a MP2 calculation with a large (TZ2P) basis set, while the cubic and quartic components have been evaluated both at SCF and MP2 levels. Second-order perturbation theory was then used to evaluate many of the constants describing the anharmonicity of the molecular potential. The Coriolis resonance between the modes v 2 and v 5 was accounted for. A comparison with experimental data confirms the quality of our calculation.