Electron affinity of the monobromomethyl radical and vibrational spectrum of its anion: a combined coupled-cluster and density functional study

被引：5

作者：

Moc, J ^{[1
]}

Panek, J ^{[1
]}

机构：

[1] Wroclaw B Beirut Univ, Fac Chem, PL-50383 Wroclaw, Poland

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 345卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(01)00908-3

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：

Adiabatic electron affinity (EA) of the CH2Br radical and vibrational frequencies and inversion barrier of the corresponding anion CH2Br- have been calculated using ab initio coupled cluster and hybrid density functional methods with large basis sets up to the augmented correlation-consistent polarized quadruple-zeta (aug-cc-pVQZ) level. The effect of systematic basis set expansion on the calculated EA of CH2Br and inversion barrier of CH2Br- has been investigated with the two theoretical approaches. Electron localization function (ELF) topological analysis of the CH2Br/CH2Br- system is performed to enlighten the process of electron attachment to CH2Br to form CH2Br-. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：497 / 504

页数：8

共 34 条

[21] Theoretical study of the CH2Br, CHBr2 and CBr3 radicals [J].

Moc, J .

CHEMICAL PHYSICS, 1999, 247 (03) :365-373

[22]

NOURY S, TOPMOD PACKAGE

[23]

Orlando JJ, 1996, INT J CHEM KINET, V28, P433

[24] Electron affinities of silicon hydrides:: SiHn (n=0-4) and Si2Hn (n=0-6) [J].

Pak, C ;

Rienstra-Kiracofe, JC ;

Schaefer, HF .

JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (47) :11232-11242

[25] QUADRATIC CONFIGURATION-INTERACTION - A GENERAL TECHNIQUE FOR DETERMINING ELECTRON CORRELATION ENERGIES [J].

POPLE, JA ;

HEADGORDON, M ;

RAGHAVACHARI, K .

JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (10) :5968-5975

[26] A 5TH-ORDER PERTURBATION COMPARISON OF ELECTRON CORRELATION THEORIES [J].

RAGHAVACHARI, K ;

TRUCKS, GW ;

POPLE, JA ;

HEADGORDON, M .

CHEMICAL PHYSICS LETTERS, 1989, 157 (06) :479-483

[27] NEW COUMARIN DYES WITH RIGIDIZED STRUCTURE FOR FLASHLAMP-PUMPED DYE LASERS [J].

REYNOLDS, GA ;

DREXHAGE, KH .

OPTICS COMMUNICATIONS, 1975, 13 (03) :222-225

[28] GC DETERMINATION OF VOLATILE ORGANOIODINE AND ORGANOBROMINE COMPOUNDS IN ARCTIC SEAWATER AND AIR SAMPLES [J].

SCHALL, C ;

HEUMANN, KG .

FRESENIUS JOURNAL OF ANALYTICAL CHEMISTRY, 1993, 346 (6-9) :717-722

[29] HALOCARBENES CHF, CHCL, AND CHBR - GEOMETRIES, SINGLET TRIPLET SEPARATIONS, AND VIBRATIONAL FREQUENCIES [J].

SCUSERIA, GE ;

DURAN, M ;

MACLAGAN, RGAR ;

SCHAEFER, HF .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1986, 108 (12) :3248-3253

[30] CLASSIFICATION OF CHEMICAL-BONDS BASED ON TOPOLOGICAL ANALYSIS OF ELECTRON LOCALIZATION FUNCTIONS [J].

SILVI, B ;

SAVIN, A .

NATURE, 1994, 371 (6499) :683-686

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