Theoretical study of anharmonic force field and spectroscopic constants for 1-chlorophosphaethene, CH2PCl and CD2PCl

The anharmonic force field and spectroscopy constants for CH 2 PCl 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 dat...

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Bibliographic Details
Published inPhosphorus, sulfur, and silicon and the related elements Vol. 194; no. 1-2; pp. 69 - 75
Main Authors Pang, Wei-Xiu, Wu, Hong-Ye, Zhao, Jian-Jun, Sun, Yun-Bin
Format Journal Article
LanguageEnglish
Published Abingdon Taylor & Francis 01.01.2019
Taylor & Francis Ltd
Subjects
1-chlorophosphaethene
Anharmonic force field
Anharmonicity
Density functional theory
isotopic effect
Molecular structure
Rotational spectra
spectroscopic constants
Wavelengths
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Summary:The anharmonic force field and spectroscopy constants for CH 2 PCl 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 CD 2 PCl are also determined using the same levels. The isotopic shifts of vibrational wave numbers are remarkable by D atom substitution for 1-chlorophosphaethene.
ISSN:1042-6507
1563-5325
DOI:10.1080/10426507.2018.1490283