摘要
采用从头算ＨＯＮＤＯ８．１程序分别选用ＳＴＯ－３Ｇ、６－３１Ｇ、６－２１Ｇ在ＨＦ水平上计算了三乙基铝的电子结构。
The electronic structures of triethylaluminum were calculated using ab initio HONDP8.1 program at the Hartree-Fock level with STO-3G and 6-31G, 6-21G basis set, respectively. The heat of formation of triethylaluminum was calculated using MOPAC 6 program with MNDO, AM1 and PM3 algorithum.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
1997年第2期254-259,共6页
Journal of Atomic and Molecular Physics
基金
冲击波物理与爆轰物理实验室基金
关键词
分子轨道法
三乙基铝
生成热
电子结构
Molecular orbital Triethlyaluminum Electronic structure Heat of formation
