SiH2Cl2: ab initio anharmonic force field, dipole moments, and infrared vibrational transitions.
The vibrational spectra of SiH2Cl2 have been recorded in the 1000-13,000 cm(-1) region, utilizing the Fourier-transform spectroscopy and Fourier-transform intracavity laser absorption spectroscopy. Totally 61 band centers and intensities are derived from the infrared spectra. An ab initio quartic force field is obtained by applying the second-order Moller-Plesset perturbation theory and correlation-consistent polarized valence triplet-zeta basis sets [J. Chem. Phys. 90, 1007 (1989); 98, 1358 (1993)]. Most observed bands are assigned by the vibration analysis based on the second-order perturbation theory. Reduced-dimensional ab initio dipole moment functions (two dimensional and three dimensional) have also been calculated to investigate the absolute band intensities of the SiH2 chromophore. The calculated values agree reasonably with the observed ones.
Liu
An-Wen
AW
Hefei National Laboratory for Physical Sciences at Microscale, Department of Chemical Physics, University of Science and Technology of China, Hefei, 230026, China.
Hu
Shui-Ming
SM
Zhu
Qing-Shi
QS