کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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5429645 | 1397363 | 2010 | 12 صفحه PDF | دانلود رایگان |
For the stibine isotopologue SbH3121, we report improved theoretical calculations of the vibrational energies below 8000Â cmâ1 and simulations of the rovibrational spectrum in the 0-8000Â cmâ1 region. The calculations are based on a refined ab initio potential energy surface and on a new dipole moment surface obtained at the coupled cluster CCSD(T) level. The theoretical results are compared with the available experimental data in order to validate the ab initio surfaces and the TROVE computational method [Yurchenko SN, Thiel W, Jensen P. J Mol Spectrosc 2007;245:126-40] for calculating rovibrational energies and simulating rovibrational spectra of arbitrary molecules in isolated electronic states. A number of predicted vibrational energies of SbH3121 are provided in order to stimulate new experimental investigations of stibine. The local-mode character of the vibrations in stibine is demonstrated through an analysis of the results in terms of local-mode theory.
Journal: Journal of Quantitative Spectroscopy and Radiative Transfer - Volume 111, Issue 15, October 2010, Pages 2279-2290