Theoretical study on reaction of SiH3 with NO2

被引：0

作者：

Dai, GL ^{[1
]}

Wang, YC

Geng, ZY

Lü, LL

Wang, DM

机构：

[1] NW Normal Univ, Dept Chem, Lanzhou 730070, Peoples R China

[2] Fudan Univ, Dept Chem, Shanghai 200433, Peoples R China

来源：

CHINESE JOURNAL OF CHEMICAL PHYSICS | 2005年 / 18卷 / 04期

关键词：

reaction mechanism; silyl radicals; nitrogen dioxide; density functional theory (DFT);

D O I：

暂无

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The reaction between silyl radicals and nitric oxide was studied by using the B3LYP/6-311G** and the high-level electron-correlation CCSD (T) /6-311G** methods. The geometries for reactants, the transition states and the products were completely optimized. All the transition states are verified by the vibrational analysis and the intrinsic reaction coordinate (IRC) calculations. The results show that the reaction is via multi-channel and multistep. Five products may be formed via the complex reaction channels, i.e. association, H-shift and dissociation.

引用

页码：522 / 526

页数：5

共 18 条

[1] NEUTRAL RADICAL DEPOSITION FROM SILANE DISCHARGES [J].

GALLAGHER, A .

JOURNAL OF APPLIED PHYSICS, 1988, 63 (07) :2406-2413

[2] 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

[3]

Kong FA, 2004, CHINESE J CHEM PHYS, V17, P225

[4] THE TIME-RESOLVED LMR METHOD AS USED TO MEASURE ELEMENTARY REACTION-RATES OF CL ATOMS AND SIH3 RADICALS IN PULSE PHOTOLYSIS OF S2CL2 IN THE PRESENCE OF SIH4 [J].

KRASNOPEROV, LN ;

CHESNOKOV, EN ;

PANFILOV, VN .

CHEMICAL PHYSICS, 1984, 89 (02) :297-305

[5] ON THE BALANCE BETWEEN SILYLENE AND SILYL RADICALS IN RF GLOW-DISCHARGES IN SILANE - THE EFFECT ON DEPOSITION RATES OF A-SI-H [J].

KUSHNER, MJ .

JOURNAL OF APPLIED PHYSICS, 1987, 62 (07) :2803-2811

[6]

LI HZ, 1996, CHIN J CHEM PHYS, V9, P387

[7]

LI MK, 2001, CHINESE SCI BULL, V46, P1172

[8] ABSOLUTE RATE CONSTANTS FOR THE REACTION OF SILYL WITH NITRIC-OXIDE, ETHYLENE, PROPYNE, AND PROPYLENE, AND THE SILYL RECOMBINATION REACTION [J].

LOH, SK ;

BEACH, DB ;

JASINSKI, JM .

CHEMICAL PHYSICS LETTERS, 1990, 169 (1-2) :55-63

[9] A THEORETICAL-STUDY OF NITROSOSILANE AND 6 ISOMERS OF SIH3NO [J].

MARSHALL, P .

CHEMICAL PHYSICS LETTERS, 1993, 201 (5-6) :493-498

[10] Kinetics of the SiH3+H2O2 and SiH3+O2 reactions [J].

Meyer, JP ;

Hershberger, JF .

JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (31) :5963-5967

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