Theoretical study of spectroscopic constants and anharmonic force field of SiF2
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2657-6 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2657-6 | ||
| 245 | 0 | 0 | |a Theoretical study of spectroscopic constants and anharmonic force field of SiF2 |h [Elektronische Daten] |c [Jing Li, Meishan Wang, Chuanlu Yang, Meizhong Ma, Dianmin Tong] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Anharmonic force field |2 nationallicence | |
| 690 | 7 | |a Equilibrium structure |2 nationallicence | |
| 690 | 7 | |a Force constants |2 nationallicence | |
| 690 | 7 | |a Silicon difluoride |2 nationallicence | |
| 690 | 7 | |a Spectroscopic constant |2 nationallicence | |
| 700 | 1 | |a Li |D Jing |u School of Physics and Optoelectronics Engineering, Ludong University, 264025, Yantai, China |4 aut | |
| 700 | 1 | |a Wang |D Meishan |u School of Physics and Optoelectronics Engineering, Ludong University, 264025, Yantai, China |4 aut | |
| 700 | 1 | |a Yang |D Chuanlu |u School of Physics and Optoelectronics Engineering, Ludong University, 264025, Yantai, China |4 aut | |
| 700 | 1 | |a Ma |D Meizhong |u School of Physics and Optoelectronics Engineering, Ludong University, 264025, Yantai, China |4 aut | |
| 700 | 1 | |a Tong |D Dianmin |u Department of Physics, Shandong University, 250100, Jinan, China |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/5(2015-05-01), 1-6 |x 1610-2940 |q 21:5<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2657-6 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2657-6 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Li |D Jing |u School of Physics and Optoelectronics Engineering, Ludong University, 264025, Yantai, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Wang |D Meishan |u School of Physics and Optoelectronics Engineering, Ludong University, 264025, Yantai, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Yang |D Chuanlu |u School of Physics and Optoelectronics Engineering, Ludong University, 264025, Yantai, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Ma |D Meizhong |u School of Physics and Optoelectronics Engineering, Ludong University, 264025, Yantai, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Tong |D Dianmin |u Department of Physics, Shandong University, 250100, Jinan, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/5(2015-05-01), 1-6 |x 1610-2940 |q 21:5<1 |1 2015 |2 21 |o 894 | ||