【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。更多还原

【Abstract】 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.更多还原