Theoretical studies on the electronic spectrum of linear C6

被引:19
作者
Hanrath, M
Peyerimhoff, SD
Grein, F
机构
[1] Univ Bonn, Lehrstuhl Theoret Chem, D-53115 Bonn, Germany
[2] Univ New Brunswick, Dept Chem, Fredericton, NB E3B 6E2, Canada
关键词
D O I
10.1016/S0301-0104(99)00273-6
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
Large-scale multireference configuration interaction calculations were performed on singlet and triplet states of linear cumulenic C-6 in the range up to 6 eV. Vertical excitation energies Delta E and oscillator strengths f are reported. For the 1(3)Sigma(u)(-) <-- X(3)Sigma(g)(-) system, whose most intense band is observed at 2.68 eV, Delta E (vertical) = 2.66 was calculated, with f = 0.023. A very strong 2(1)Sigma(u)(-) - X(3)Sigma(g)(-) transition is calculated around 5.7 eV; a transition (3)Pi-X(3)Sigma(g)(-) slightly below 5 eV should also be observable. The lowest singlet state, 1(1)Delta(g), lies only 0.17 eV above X(3)Sigma(g)(-). Singlet states with large oscillator strengths (relative to (1)Delta(g)) are 1(1)Delta(u) at 3.15 eV, (1)Pi(u) and (1)Phi(u) states between 4 and 5 eV. (C) 1999 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:121 / 128
页数:8
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