信阳师范学院学报（自然科学版）2012，Vol.25Issue(3)：305-308,4.DOI:10.3969/j.issn.1003-0972.2012.03.007
利用量子化学计算研究31P化学位移
Quantum Chemistry Calculation of 31P Chemical Shifts
摘要
Abstract
Quantum chemistry calculations were performed on six phosphorus compounds to calculate the chemical shift of 31 P. The results were compared with the experimental data of references. In order to analyze the influence factors ,basis set and electron correlation effects were considered in the chemical shift calculations. The calculated results indicated that two or more d orbital functions are important for the non-hydrogen atoms. The calculated chemical shifts at MP2/6-31 ++g(3df,2p) level coincide well with the corresponding experimental data of references.关键词
化学位移/基组/31P/电子相关效应/二级微扰法Key words
Chemical shift/ basis sel/31P/ electron correlation effects/ MP2分类
化学化工引用本文复制引用
吕海婷,余晟,金春雪,袁航..利用量子化学计算研究31P化学位移[J].信阳师范学院学报（自然科学版）,2012,25(3):305-308,4.基金项目
教育部科学技术研究重点项目(210129) （210129）
河南省教育厅自然科学研究计划项目(2011B180050) （2011B180050）
