摘要
用ＩＮＤＯ系列方法，对Ｃ单态进行几何构型优化，得到３种不同对称性的构型：Ｄ５ｄ、Ｄ３ｄ、Ｄ２ｈ。表明Ｃ已发生Ｊａｈｎ－Ｔｅｌｌｅｒ畸变，Ｄ５ｄ有４种原子７种键；Ｄ３ｄ有６种原子１０种键；Ｄ２ｈ有９种原子１５种键。额外负电荷主要分布在赤道附近。以这３种构型为基础分别计算了Ｃ单态的电子光谱，说明Ｃ的基态应该是三态。
The geometry optimizations of C singlets have been performed by using the method of INDO series,and three different kinds of symmetry D5d 、D3d and D2h of have been abtained.These illustrate that the Jahn-Teller distortions have happened for singlets.There are 4 kinds of different atoms and 7 kinds of bonds in(D5d);6 kinds of different atoms and 10 kinds of bonds in(D3d) as well as 9 kinds of different atoms and 15 kinds of bonds in(D2h).The extra negative charges are distributed near the equator mostly.On the basis of these geometries,the electronic spectra of have been calculated,it is shown that the ground state of shound be triplet.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1995年第2期265-269,共5页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
吉林大学理论化学计算国家重点实验室资助
吉林大学分子光谱与分子结构开放实验室资助
关键词
J-T畸变
电子吸收光谱
碳60
C_(60)￣(2-) singlet
Jahn-Teller distortion
Electronic absorbed spectra
