Details

Autor(en) / Beteiligte

• Pang, Wei-Xiu
• Wu, Hong-Ye
• Zhao, Jian-Jun
• Sun, Yun-Bin

Titel

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

Ist Teil von

• Phosphorus, sulfur, and silicon and the related elements, 2019-01, Vol.194 (1-2), p.69-75

Ort / Verlag

Abingdon: Taylor & Francis

Erscheinungsjahr

2019

Link zum Volltext

Quelle

Taylor & Francis Journals Auto-Holdings Collection

Beschreibungen/Notizen

• 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.