A CORRELATED AB-INITIO STUDY OF LINEAR CARBON-CHAIN RADICALS CNH (N=2-7)

被引：129
|
作者：
WOON, DE
机构：
[1] Molecular Research Institute, Palo Alto, CA 94304
来源：
CHEMICAL PHYSICS LETTERS | 1995年 / 244卷 / 1-2期
基金：
美国国家航空航天局;
关键词：
D O I：
10.1016/0009-2614(95)00906-K
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：
Linear carbon-chain radicals CnH for n = 2-7 have been studied with correlation consistent valence and core-valence basis sets and the coupled cluster method RCCSD(T). Equilibrium structures, rotational constants, and dipole moments are reported and compared with available experimental data. The ground state of the even-n series changes from (2) Sigma(+) to (2) Pi as the chain is extended. For C4H, the (2) Sigma(+) state was found to lie only 72 cm(-1) below the (2) Pi state in the estimated complete basis set limit for valence correlation. The C2H- and C3H- anions have also been characterized.
引用
收藏
页码：45 / 52
页数：8
相关论文
共 50 条
  • [31] Ab-initio study of C and N point defects in the C14-Fe2Nb phase
    Ladines, A. N.
    Drautz, R.
    Hammerschmidt, T.
    JOURNAL OF ALLOYS AND COMPOUNDS, 2017, 693 : 1315 - 1322
  • [32] Ab-initio study of C and N point defects in the C14-Fe2Nb phase
    Ladines, A.N. (alvin.collado@rub.de), 1600, Elsevier Ltd (693):
  • [33] Ab initio multireference configuration interaction study of the electronic spectra of carbon chain anions C2n+1- (n=2-5)
    Cao, ZX
    Peyerimhoff, SD
    Grein, F
    Zhang, Q
    JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (05): : 2062 - 2068
  • [34] Onset of Amorphous Structure in CaCO3: Geometric and Electronic Structures of (CaCO3)n (n=2-7) Clusters by Ab Initio Calculations
    Rosas-Garcia, Victor M.
    del Carmen Saenz-Tavera, Isabel
    Cantu-Morales, David E.
    JOURNAL OF CLUSTER SCIENCE, 2012, 23 (02) : 203 - 219
  • [35] Electronic absorption spectra of linear carbon chains in neon matrices .4. C-2n+1 n=2-7
    Forney, D
    Freivogel, P
    Grutter, M
    Maier, JP
    JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (13): : 4954 - 4960
  • [36] Electronic spectra of H2C2nH+ radicals (n=2-6): An ab initio study
    Jiang, Lihui
    Wang, Chunzhang
    Li, Junfeng
    Guo, Xugeng
    Zhang, Jinglai
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2009, 74 (05) : 1090 - 1094
  • [37] An ab initio calculation study of silicon and carbon binary clusters C7Sin (n=1-7)
    Zhang, Jing
    Lu, Wen-Cai
    Zang, Qing-Jun
    Zhao, Li-Zhen
    Wang, C. Z.
    Ho, K. M.
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2011, 23 (20)
  • [38] MOLECULAR-STRUCTURE AND ELECTRONIC-PROPERTIES OF SHN (N=2, 4) MOLECULES - AN AB-INITIO SCF STUDY
    KOLANDAIVEL, P
    VIVEKANANDAN, K
    MATERIALS CHEMISTRY AND PHYSICS, 1993, 34 (02) : 115 - 118
  • [39] An ESR and ab-initio MO study of πCH2-n0 orbital crossover in cycloalkylketone radical cations
    Wang, P
    Komaguchi, K
    Shiotani, M
    CHEMICAL PHYSICS LETTERS, 2000, 320 (5-6) : 623 - 630
  • [40] GEOMETRIES AND ENERGIES OF SMALL GEN (N = 2-6) CLUSTERS - AN AB-INITIO MOLECULAR-ORBITAL STUDY
    LANZA, G
    MILLEFIORI, S
    MILLEFIORI, A
    DUPUIS, M
    JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1993, 89 (16): : 2961 - 2967
12345