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

被引：2

作者：

Pang, Wei-Xiu ^{[1
]}

Wu, Hong-Ye ^{[1
]}

Zhao, Jian-Jun ^{[1
]}

Sun, Yun-Bin ^{[1
]}

机构：

[1] Univ Inner Mongolia Autonomous Reg, Baotou Teachers Coll, Dept Phys, Key Lab Magnetism & Magnet Mat, Baotou, Peoples R China

来源：

PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS | 2019年 / 194卷 / 1-2期

基金：

中国国家自然科学基金;

关键词：

Anharmonic force field; spectroscopic constants; isotopic effect; 1-chlorophosphaethene; DENSITY FUNCTIONALS; AB-INITIO; BASIS-SET; PHOSPHAALKENES CF2=PH; MICROWAVE-SPECTRUM; CORRELATION-ENERGY; BEHAVIOR; RESPECT; MOLECULES; VIBRATION;

D O I：

10.1080/10426507.2018.1490283

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

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.

引用

页码：69 / 75

页数：7

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