Structures and Spectral Characteristics of Silylborane, Silylaluminum Hydride, Silylphosphine, and Silyl Mercaptan
作者:
M. Alcolea Palafox,
期刊:
Spectroscopy Letters
(Taylor Available online 1997)
卷期:
Volume 30,
issue 2
页码: 379-402
ISSN:0038-7010
年代: 1997
DOI:10.1080/00387019708006996
出版商: Taylor & Francis Group
关键词: Vibrational frequencies;geometry optimization;ab initio;silanes
数据来源: Taylor
摘要:
The vibrational frequencies of several silanes H3SiX (X=BH2, AlH2, PH2and SH) are determined. The infrared and Raman spectra are plotted. Several scale procedures were use to improve the theoretical spectra. The geometric parameters in theplanar, staggeredandeclipsedstructures of these species are fully optimized and compared with ab initio calculations. Basis set effects on the calculated structures are discussed. A few thermodynamic parameters, net atomic charges, dipole moment and energy are also computed.
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