摘要
采用量子化学半经验AM1方法对萘及 (F ,Cl,Br)取代的萘的性质进行了理论研究 ,对各化合物的红外光谱进行分析 ,并在此基础上 ,采用CIS方法计算电子光谱 ,所得计算结果与实验值基本吻合 .
The theoretical study on the property of naphthalene, 1 fluoronaphthalene, 1 chloronaphthalene and 1 bromonaphthalene by semi empirical AM1 is given in this paper. The infrared spectra of all compounds have been calculated. On this basis, the electronic spectra have been calculated by CIS method. All calculated results are basically consistent with experimental values.
出处
《四川师范大学学报（自然科学版）》
CAS
CSCD
2001年第3期274-276,共3页
Journal of Sichuan Normal University（Natural Science）
基金
四川省教委重点科研基金资助项目
