title: Theoretical study of spectroscopic constants and anharmonic force field of SiF2.
abstract: 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.
authors: School of Physics and Optoelectronics Engineering, Ludong University, Yantai, 264025, China.
authors: Jing
authors: J
authors: Li
authors: Meishan
authors: M
authors: Wang
authors: Chuanlu
authors: C
authors: Yang
authors: Meizhong
authors: M
authors: Ma
authors: Dianmin
authors: D
authors: Tong