Theoretical study of anharmonic force field and spectroscopic constants for 1-chlorophosphaethene,CH2PCl and CD2PCl |
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| Authors: | Wei-Xiu Pang Hong-Ye Wu Jian-Jun Zhao |
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| Affiliation: | Department of Physics, Baotou Teacher’s College, Key Laboratory of Magnetism and Magnetic Materials, Universities of Inner Mongolia Autonomous Region, Baotou, China |
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| Abstract: | The anharmonic force field and spectroscopy constants for CH2PCl are determined using CCSD(T), VPT2, and density functional theory employing cc-pVQZ basis sets. The molecule structure, rotational spectroscopic constants, and vibrational wave numbers are compared with the available experimental data. Anharmonicity constants, vibration-rotation interaction constants and cubic force constants are predicted. Vibrational wave numbers and rotational constants for CD2PCl are also determined using the same levels. The isotopic shifts of vibrational wave numbers are remarkable by D atom substitution for 1-chlorophosphaethene. |
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| Keywords: | Anharmonic force field spectroscopic constants isotopic effect 1-chlorophosphaethene |
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