caa a22 4500 605513295 CHVBK 20210128100659.0 cr unu---uuuuu 210128e20150501xx s 000 0 eng 10.1007/s00894-015-2657-6 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2657-6 Theoretical study of spectroscopic constants and anharmonic force field of SiF2 [Elektronische Daten] [Jing Li, Meishan Wang, Chuanlu Yang, Meizhong Ma, Dianmin Tong] 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. Springer-Verlag Berlin Heidelberg, 2015 Anharmonic force field nationallicence Equilibrium structure nationallicence Force constants nationallicence Silicon difluoride nationallicence Spectroscopic constant nationallicence Li Jing School of Physics and Optoelectronics Engineering, Ludong University, 264025, Yantai, China aut Wang Meishan School of Physics and Optoelectronics Engineering, Ludong University, 264025, Yantai, China aut Yang Chuanlu School of Physics and Optoelectronics Engineering, Ludong University, 264025, Yantai, China aut Ma Meizhong School of Physics and Optoelectronics Engineering, Ludong University, 264025, Yantai, China aut Tong Dianmin Department of Physics, Shandong University, 250100, Jinan, China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/5(2015-05-01), 1-6 1610-2940 21:5<1 2015 21 894 https://doi.org/10.1007/s00894-015-2657-6 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2657-6 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Li Jing School of Physics and Optoelectronics Engineering, Ludong University, 264025, Yantai, China aut NATIONALLICENCE 700 1- Wang Meishan School of Physics and Optoelectronics Engineering, Ludong University, 264025, Yantai, China aut NATIONALLICENCE 700 1- Yang Chuanlu School of Physics and Optoelectronics Engineering, Ludong University, 264025, Yantai, China aut NATIONALLICENCE 700 1- Ma Meizhong School of Physics and Optoelectronics Engineering, Ludong University, 264025, Yantai, China aut NATIONALLICENCE 700 1- Tong Dianmin Department of Physics, Shandong University, 250100, Jinan, China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/5(2015-05-01), 1-6 1610-2940 21:5<1 2015 21 894