AB-INITIO CALCULATIONS OF CHAIN-BRANCHING UPON SILANE OXIDATION WITH OXYGEN

被引：5

作者：

KACHUROVSKAYA, A

机构：

[1] Boreskov Instute of Catalysis, Novosibirsk

来源：

REACTION KINETICS AND CATALYSIS LETTERS | 1995年 / 54卷 / 02期

关键词：

D O I：

10.1007/BF02071024

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：

Ab initio calculations have been done on the reaction of monosilane oxidation by molecular oxygen. The reaction involves two elementary steps: SiH3. + O-2 --> (SiH3O2.)* (-36.6 kcal/mol) (SiH3O2.)* --> (H2SiOOH) --> (SiH2(OH)O-.)*(-82.4 kcal/mol)

引用

页码：303 / 312

页数：10

共 14 条

[1]

ARUTYUNYAN SA, 1986, KINET KATAL, V27, P739

[2]

CHASOVNIKOV SA, 1987, KHIM FIZ, V6, P956

[3]

Clark T., 1990, COMPUTER CHEM

[4]

Frisch M.J., 1992, GAUSSIAN 92

[5] OXIDATION PROCESSES IN THE GAS-PHASE SILANE-OZONE SYSTEM - CHEMI-LUMINESCENT EMISSION AND THE MOLECULAR-STRUCTURE OF H2SIO [J].

GLINSKI, RJ ;

GOLE, JL ;

DIXON, DA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (21) :5891-5894

[6]

GORBIK AA, 1989, SFCP 71 SPECIAL FOND, P35

[7] STOICHIOMETRY AND POSSIBLE MECHANISM OF SIH4-O2 EXPLOSIONS [J].

HARTMAN, JR ;

FAMILGHIRIHA, J ;

RING, MA ;

ONEAL, HE .

COMBUSTION AND FLAME, 1987, 68 (01) :43-56

[8] MATRIX-ISOLATION STUDIES OF THE REACTIONS OF SILICON ATOMS .1. INTERACTION WITH WATER - THE INFRARED-SPECTRUM OF HYDROXYSILYLENE HSIOH [J].

ISMAIL, ZK ;

HAUGE, RH ;

FREDIN, L ;

KAUFFMAN, JW ;

MARGRAVE, JL .

JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (04) :1617-1625

[9]

PETERSON M, MONSTERGAUSS 81

[10] KINETICS OF THE SIH3+O2 AND SIH3+NO2 REACTIONS [J].

QUANDT, RW ;

HERSHBERGER, JF .

CHEMICAL PHYSICS LETTERS, 1993, 206 (1-4) :355-360

← 1 2 →