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

共 70 条

[21]

CHESHNOVSKY O, 1989, ION CLUSTER ION SPEC

[22] PHOTOIONIZATION OF GAS-PHASE BROMOTRIFLUOROMETHANE AND ITS COMPLEXES WITH METHANOL - STATE DEPENDENCE OF INTRACLUSTER REACTIONS [J].

CLAY, JT ;

WALTERS, EA ;

GROVER, JR ;

WILLCOX, MV .

JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (03) :2069-2080

[23]

COCKETT MCR, 1991, VACUUM ULTRAVIOLET P

[24] Gaussian-3 (G3) theory for molecules containing first and second-row atoms [J].

Curtiss, LA ;

Raghavachari, K ;

Redfern, PC ;

Rassolov, V ;

Pople, JA .

JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (18) :7764-7776

[25] PERTURBATIVE CORRECTIONS TO ACCOUNT FOR TRIPLE EXCITATIONS IN CLOSED AND OPEN-SHELL COUPLED-CLUSTER THEORIES [J].

DEEGAN, MJO ;

KNOWLES, PJ .

CHEMICAL PHYSICS LETTERS, 1994, 227 (03) :321-326

[26] GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (02) :1007-1023

[27] A PHOTOELECTRON SPECTROSCOPIC STUDY OF THE GROUND-STATE OF CF+ VIA THE IONIZATION PROCESS CF+(X1-SIGMA+)]-CF(X2-PI) [J].

DYKE, JM ;

LEWIS, AE ;

MORRIS, A .

JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (04) :1382-1386

[28]

DYKE JM, 1979, ELECTRON SPECTROSCOP, V3, P189

[29] THE APPEARANCE ENERGY OF CF3+ FROM CF4 - ION MOLECULE REACTIONS RELATED TO THE THERMOCHEMISTRY OF CF3+ [J].

FISHER, ER ;

ARMENTROUT, PB .

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY AND ION PROCESSES, 1990, 101 (01) :R1-R6

[30] Ab initio MO studies of neutral and anionic SiCn clusters (n=2-5) [J].

Gomei, M ;

Kishi, R ;

Nakajima, A ;

Iwata, S ;

Kaya, K .

JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (23) :10051-10061

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