Theoretical study of spectroscopic constants and anharmonic force field of SiF2
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- 作者：Jing Li (1)
Meishan Wang (1)
Chuanlu Yang (1)
Meizhong Ma (1)
Dianmin Tong (2)
1. School of Physics and Optoelectronics Engineering ; Ludong University ; Yantai ; 264025 ; China
2. Department of Physics ; Shandong University ; Jinan ; 250100 ; China - 关键词：Anharmonic force field ; Equilibrium structure ; Force constants ; Silicon difluoride ; Spectroscopic constant
- 刊名：Journal of Molecular Modeling
- 出版年：2015
- 出版时间：May 2015
- 年：2015
- 卷：21
- 期：5
- 全文大小：798 KB
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- 刊物主题：Chemistry
Computer Applications in Chemistry
Biomedicine
Molecular Medicine
Health Informatics and Administration
Life Sciences
Computer Application in Life Sciences - 出版者：Springer Berlin / Heidelberg
- ISSN：0948-5023
文摘
The equilibrium structure, spectroscopy constants, and anharmonic force field of SiF2 have been investigated at MP2, B3LYP, and B3PW91 levels of theory employing two basis sets cc-pVQZ and cc-pVTZ, respectively. The obtained equilibrium geometries, rotational constants, fundamental vibrational wave numbers, and centrifugal distortion constants are compared with the available experimental data or the previous theoretical values. The MP2/cc-pVQZ results of SiF2 are in excellent agreement with the available experimental data and afford a marked improvement over B3LYP/cc-pVQZ and B3PW91/cc-pVQZ in the calculation of spectroscopic constants and force constants of SiF2. The basis set enhancement beyond cc-pVQZ does not lead to a major improvement so that the cc-pVQZ basis set is sufficient for SiF2. The MP2/cc-pVQZ results may provide useful data for the spectroscopic experiment studies of SiF2. The used DFT method is also an advisable choice to study anharmonic force field of SiF2.