GEOMETRY OF C-C3H2.+ - FRANCK-CONDON FACTORS IN PHOTOIONIZATION ARE A SENSITIVE PROBE OF POLYATOMIC ION STRUCTURE

被引:17
作者
CLAUBERG, H [1 ]
CHEN, P [1 ]
机构
[1] HARVARD UNIV,MALLINCKRODT CHEM LAB,CAMBRIDGE,MA 02138
关键词
D O I
10.1021/j100193a003
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
We report a determination of the equilibrium bond lengths and angles for c-C3H2.+ by comparison of Franck-Condon factor simulations to an experimentally determined photoelectron spectrum of c-C3H2. Using the equilibrium geometry of the C-C3H2 from recent high-resolution microwave spectroscopic studies as the reference structure, and ab initio frequencies and force constants, we find the geometry of c-C3H2.+ to be r(C-H) = 1.084 angstrom, r(C-C) = 1.340 angstrom, r(C=C) = 1.394 angstrom, and angle HC2C3 = 151.4-degrees, with an estimated uncertainty of +/-2%.
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页码:5676 / 5678
页数:3
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