Theoretical investigations of free radicals and negative molecular ions and their calculated photoelectron spectra

被引：19

作者：

Botschwina, P ^{[1
]}

Horn, M ^{[1
]}

Oswald, R ^{[1
]}

Schmatz, S ^{[1
]}

机构：

[1] Univ Gottingen, Inst Phys Chem, D-37077 Gottingen, Germany

来源：

JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA | 2000年 / 108卷 / 1-3期

关键词：

coupled cluster calculations; propargyl radical; CF3; CCl2F; silicon-carbon chain anions;

D O I：

10.1016/S0368-2048(00)00134-1

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

Large-scale coupled cluster or coupled electron pair calculations have been carried out for the radicals H2CCCH, CF3 and CCl2F, the anions SiC4- and Si2C5- as well as the corresponding (N-1) electron systems. Accurate equilibrium structures are established in all cases. For the adiabatic ionization potential (IPad) of CF3, the calculations strongly favour the higher experimental value (9.05+/-0.01 eV). The photoelectron (PE) spectrum of CCl2F is predicted to have a very complex vibrational structure; IPad (CCl2F) is predicted to be 8.22 eV. The PE spectrum of SiC4- shows some excitation in the nu(4) and nu(1) stretching vibrational modes and the PE spectrum of Si2C5- is dominated by the adiabatic peak. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：109 / 122

页数：14

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