物理化学学报 >> 1996, Vol. 12 >> Issue (08): 684-687.doi: 10.3866/PKU.WHXB19960803

研究论文 上一篇    下一篇

1,2-二硒-3,4-二硫方酸的从头计算

周立新,田安民,鄢国森   

  1. 四川大学化学系,成都 610064
  • 收稿日期:1995-12-12 修回日期:1996-03-25 发布日期:1996-08-15
  • 通讯作者: 田安民

Ab initio of 1,2-diseleno-3,4-dithiosquaric Acid

Zhou Li-Xin,Tian An-Min,Yan Guo-Sen   

  1. Department of Chemsitry,Sichuan University,Chengdu 610064
  • Received:1995-12-12 Revised:1996-03-25 Published:1996-08-15
  • Contact: Tian An-Min

摘要:

在RHF/STO-3G、STO-3G* 和3-21G(仅对ZE型)水平上,用ab initio SCF方法优化得到1,2-二硒-3,4-二硫方酸(3,4-二巯基-3-环丁烯-1,2-二硒酮)三种平面异构体的平衡构型,进一步用3-21G*//STO-3G*(对ZZ和EE型)方法计算总能量,发现三种平面导构体中ZZ型是最稳定构象,ZE型次之,并与1,2-二硒方酸和3,4-二硫方酸从头算结果作了比较. 用ab initio数值方法在STO-3G*水平上计算了三种异构体的谐振动频率.

关键词: 1,2-二硒-3, 4-二硫方酸, 从头算, 振动频率

Abstract:

 Results of ab initio SCF calculations for 1,2-diseleno-3,4-dithiosquaric acid are reported. The ZZ isomer is predicted to be the most stable among the three planar isomers studied. Vibrational frequencies have also been calculated for the three isomers.

Key words: 1,2-diseleno-3,4-dithiosquaric acid, Ab initio, Vibrational frequency