Quantum reactive scattering studies of the CN+H-2->HCN+H reaction: The role of the non-reactive CN bond

被引：20

作者：

Takayanagi, T ^{[1
]}

Schatz, GC ^{[1
]}

机构：

[1] JAPAN ATOM ENERGY RES INST,ADV SCI RES CTR,NAKA,IBARAKI 31911,JAPAN

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 265卷 / 3-5期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(96)01444-3

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：

An extended version of the rotating-bond approximation (RBA) has been developed to study the title reaction, in which CN stretching is added to the usual CH stretching and bend degrees of freedom in a coupled channel expansion. Calculations have been done on potential energy surfaces developed by Sun and Bowman (SE) and by ter Horst, Schatz, and Harding (TSH). The HCN vibrational product state distribution calculated on TSH surface shows significant population in both CH and CN stretching, indicating that the C-N bond is not a spectator.

引用

页码：410 / 417

页数：8

共 22 条

[1]

BETHARDY GA, UNPUB J CHEM PHYS

[2] ABINITIO CALCULATION OF A GLOBAL POTENTIAL, VIBRATIONAL ENERGIES, AND WAVE-FUNCTIONS FOR HCN/HNC, AND A SIMULATION OF THE (A)OVER-TILDE-(X)OVER-TILDE EMISSION-SPECTRUM [J].

BOWMAN, JM ;

GAZDY, B ;

BENTLEY, JA ;

LEE, TJ ;

DATEO, CE .

JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (01) :308-323

[3] THEORETICAL-STUDIES OF POLYATOMIC BIMOLECULAR REACTION DYNAMICS [J].

BOWMAN, JM ;

SCHATZ, GC .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1995, 46 :169-195

[4] REDUCED DIMENSIONALITY THEORY OF QUANTUM REACTIVE SCATTERING [J].

BOWMAN, JM .

JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (13) :4960-4968

[5] APPLICATION OF HYPERSPHERICAL COORDINATES TO 4-ATOM REACTIVE SCATTERING - H-2+CN-]H+HCN [J].

BROOKS, AN ;

CLARY, DC .

JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (07) :4178-4190

[6] A CROSSED-BEAM STUDY OF THE REACTION OF CN+D-2 - IS CN REALLY A SPECTATOR BOND [J].

CHE, DC ;

LIU, KP .

CHEMICAL PHYSICS LETTERS, 1995, 243 (3-4) :290-296

[7] Reactive scattering of CN+D-2: The stereodynamics [J].

Che, DC ;

Liu, KP .

CHEMICAL PHYSICS, 1996, 207 (2-3) :367-378

[8] PRODUCT CN ROTATIONAL DISTRIBUTIONS FROM THE H+HCN REACTION [J].

CLARY, DC .

JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (37) :13664-13669

[9] BOND-SELECTED REACTION OF HOD WITH H-ATOMS [J].

CLARY, DC .

CHEMICAL PHYSICS LETTERS, 1992, 192 (01) :34-40

[10] 4-ATOM REACTION DYNAMICS [J].

CLARY, DC .

JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (42) :10678-10688

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