ABINITIO MO STUDY OF THE C-60 ANION RADICAL - THE JAHN-TELLER DISTORTION AND ELECTRONIC-STRUCTURE

被引：155
|
作者：
KOGA, N [1 ]
MOROKUMA, K [1 ]
机构：
[1] INST MOLEC SCI,OKAZAKI,AICHI 444,JAPAN
来源：
CHEMICAL PHYSICS LETTERS | 1992年 / 196卷 / 1-2期
关键词：
D O I：
10.1016/0009-2614(92)85952-7
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The ab initio UHF structure determination for the C60 anion radical shows that small Jahn-Teller distortions take place to give the D5d, D3d, and D2h symmetric structures. They are almost degenerate and 2 kcal/mol more stable than the I(h) symmetric structure. Therefore, rearrangement among them could take place easily. The nodal properties of the singly occupied molecular orbital, localized mainly in the vicinity of the equator, make C60- ellipsoidally stretched along the principal axis.
引用
收藏
页码：191 / 196
页数：6
相关论文
共 50 条
  • [1] A THEORETICAL-STUDY OF C-60(-) - JAHN-TELLER DISTORTION, ELECTRONIC-STRUCTURE AND SPECTROSCOPY
    TENG, QW
    FENG, JK
    LI, J
    SUN, JZ
    ACTA CHIMICA SINICA, 1995, 53 (02) : 105 - 110
  • [2] The Jahn-Teller distortion of C-60(+) radical
    Teng, QW
    Wu, S
    Shang, ZF
    Feng, JK
    CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 1996, 17 (05): : 773 - 776
  • [3] A Theoretical Study of C-60 - Jahn-Teller Distortion, Electronic Structure and Spectroscopy
    Teng, Q.-W.
    Feng, J.-K.
    Li, J.
    Sun, J.-Z.
    Huaxue Xuebao/Journal of Chemistry, 1995, 53 (02):
  • [4] INVESTIGATION OF THE ELECTRONIC-STRUCTURE AND SPECTROSCOPY OF JAHN-TELLER DISTORTED C-60(+)
    BENDALE, RD
    STANTON, JF
    ZERNER, MC
    CHEMICAL PHYSICS LETTERS, 1992, 194 (4-6) : 467 - 471
  • [5] The Jahn-Teller Distortion of C+60 Radical
    Teng, Q.-W.
    Wu, S.
    Shang, Z.-F.
    Feng, J.-K.
    Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities, 17 (05):
  • [6] Theoretical studies on the Jahn-Teller distortion, electronic structure and spectroscopic nature of C-60(3-)
    Teng, QW
    Feng, JK
    Wu, S
    Sun, JZ
    ACTA CHIMICA SINICA, 1996, 54 (02) : 125 - 131
  • [7] ABINITIO MO STUDY OF THE JAHN-TELLER DISTORTION OF THE BORAZINE AND BENZENE CATIONS
    KATO, H
    HIRAO, K
    SANO, M
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1983, 13 (3-4): : 489 - 494
  • [8] ELECTRONIC EXCITATIONS IN FULLERENES - JAHN-TELLER DISTORTED STRUCTURES OF C-60
    SURJAN, PR
    UDVARDI, L
    NEMETH, K
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1994, 117 : 55 - 68
  • [9] JAHN-TELLER DISTORTION IN THE LOWEST EXCITED SINGLET-STATE OF C-60
    SUZUKI, S
    INOMATA, D
    SASHIDE, N
    NAKAO, K
    PHYSICAL REVIEW B, 1993, 48 (19) : 14615 - 14622
  • [10] THE JAHN-TELLER DISTORTION AND SPECTROSCOPIC PROPERTY OF C-60(2-)-SINGLETS
    TENG, QW
    FENG, JK
    WEI, JY
    SUN, JZ
    CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 1995, 16 (02): : 265 - 269
12345