有机分子的自洽场分子轨道从头计算的通用程序和C,H基组的选择  

GENERAL PROGRAM FOR AB INITIO SCF MO CALCULATIONS OF ORGANIC MOLECULES AND SELECTION OF BASIS SETS FOR C AND H ATOMS

作　　者：王德民[1] 邓坤杰 朱芝仙 韩玉真[1] 施乃 吾榕之 黎乐民[1] 徐光宪[1] Wang Demin;Deng Kunzie;Zhu Zhixian;Han Yuzhen;Shi Nai;Wu Rongzhi;Li Lemin;Hsu Kwang-Hsien(Peking University,Beijing)

机构地区：[1]北京大学

出　　处：《高等学校化学学报》1982年第2期251-256,共6页Chemical Journal of Chinese Universities

摘　　要：本文介绍一个适用于中小有机分子的自洽场分子轨道(SCFMO)从头计算通用程序,并对各种C、H基组作了比较研究,提出一个新的最小原子轨道基组。用它试算甲烷分子的电子结构,仅用9个原子轨道(AO)和41个GTO,得到的分子总能量为E=-40.1662 hartree,比STO-KG的结果为优。例如STO-6G用9AO-54GTO得到E=-40.1011 hartree。甚至比国际通用的Gaussian-70程序所采用的4-31G双ζ基组也有改进,后者用17AO-36GTO得到E=-40.1395 hartree。此外,还在S.B.双ζ基组的基础上,在C-H键中间外加浮动键轨道,得到E=-40.1930 hartree。In the present investigation we have written in Beida 6912 Language a general program for Ab Initio SCF MO calculations of organic molecules similar to but simpler than Gaussian 70.We have also proposed a new minimum atomic orbital basis set for C and H atoms,and with the help of this set the total energy of methane molecule can be calculated to be E=-40.1662 hartree superior to those obtained using STO-6G(E=-40.1011)and 4-31G(E=-40.1395).In order to improve the total energy we have put a floating GTO on each C-H bond and obtained E=-40.1930,quite near the estimated Hartree-Fook Limit E=-40,22 hartree.

关 键 词：分子轨道 从头计算 原子轨道 自洽场 甲烷分子 有机分子 通用程序 Gaussian 

分 类 号：O64[理学—物理化学]