摘要
应用价键理论研究直链烷烃体系的电子转移过程,直接计算得到的耦合能与实验值以及其它的理论计算结果一致.对于阳离子系列,BOVB方法和VBC IS方法都给出了与实验相符的计算结果,但对于阴离子系列,VBC IS方法的β值基本一致,而BOVB方法的β值较大.计算结果表明,价键理论可以应用于电子转移的理论研究,而VBC IS方法是研究电子转移问题的一种合适的价键计算方法.
The electron transfer process in trans alkyl chain systems was studied by valence bond theory at BOVB and VBCIS levels. For the cation systems, the results obtained with the two methods are both in good agreements with experimental values. For the anion systems, the results obtained with VBCIS method matches fairly the experimental values, while the β value of BOVB was higher than that of experiment. The results obtained from our study show that the valence bond theory provides a potential tool for studying the electron transfer process.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2006年第1期92-95,共4页
Chemical Journal of Chinese Universities
基金
国家自然科学基金(批准号:20373052
20225311
20403013)资助
关键词
电子转移
价键理论
直链烷烃
Electron transfer
Valence bond theory
Alkane with straight chain
