Spectrum and dynamics of the CH chromophore in CD2HF. II. Ab initio calculations of the potential and dipole moment functions

✍ Scribed by Tae-Kyu Ha; David Luckhaus; Martin Quack

• Publisher: Elsevier Science
• Year: 1992
• Tongue: English
• Weight: 521 KB
• Volume: 190
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(92)85195-g

✦ Synopsis

We report ab initio (SCF-MP2 and CI ) calculations on the three-dimensional anharmonic potential and dipole functions of the coupled vibrational modes of the CH chromophore in CD2HF. Predictions of fundamental and overtone spectra are obtained from 3D solutions of the vibrational SchriSdinger equation and are compared with experiment. The dominant Fermi and Darling-Dennison coupling constants in the effective Hamiltonian representation of experiment and theory agree well. Predicted overtone band strengths are satisfactory and very sensitive to the dipole function used.