51. Rovibrational spectroscopic constants and anharmonic force fields of CH3AsH2 and CH2AsH3: An ab inito study.
- Author
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Ma, Shanshan, Wang, Meishan, Liu, Yanli, Yang, Chuanlu, Chi, Lihan, and Song, Xiaomin
- Subjects
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MOLECULAR force constants , *COUPLING constants , *QUADRUPOLES , *VIBRATIONAL spectra - Abstract
The IR spectra of CH 3 AsH 2 at CAM-B3LYP/cc-PVQZ theoretical level are plotted considering the harmonic and anharmonic vibrational approximations, the peaks of the IR spectrum of CH 3 AsH 2 are significantly red-shifted due to the anharmonic effect. [Display omitted] • The spectroscopic constants of CH 3 AsH 2 and CH 2 AsH 3 are calculated and predicted. • The nuclear quadrupole coupling of CH 3 AsH 2 and CH 2 AsH 3 are studied. • The influences of anharmonic effect on their IR spectra are analyzed. The spectroscopic constants and anharmonic force fields of Methylarsine and its isomer are systematically studied by B3LYP, CAM-B3LYP, M06-2X methods utilizing the cc-PVTZ and cc-PVQZ basis sets. The calculated equilibrium geometries, fundamental frequencies, and nuclear quadrupole coupling constants, et al of CH 3 AsH 2 are supported by experimental or theoretical data. The harmonic frequencies, anharmonic constants, et al of CH 3 AsH 2 are predicted for the first time. The anharmonic force fields and spectroscopic constants of CH 2 AsH 3 are also investigated with the same theoretical level. The IR spectra of CH 3 AsH 2 and CH 2 AsH 3 are predicted theoretically, and the red-shifts are found in their peaks. [ABSTRACT FROM AUTHOR]
- Published
- 2021
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