CH Stretching Excitation Steers the F Atom to the CD Bond in the F + CHD3 Reaction

被引：110

作者：

Czako, Gabor ^{[1
]}

Bowman, Joel M.

机构：

[1] Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2009年 / 131卷 / 48期

关键词：

REACTIVITY;

D O I：

10.1021/ja906886z

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

(Chemical Equation Presented) Quasiclassical trajectories on an ab initio potential energy surface show that a stereodynamical effect steers the F atom away from the stretching-excited CH bond, thereby promoting the DF + CHD 2 product channel of the F + CHD3(v1 = 1) reaction at low collision energies. This explains the unexpected results of a recent crossed molecular beam experiment. © 2009 American Chemical Society.

引用

页码：17534 / 17535

页数：2

共 15 条

[1] Quasiclassical trajectory method for molecular scattering processes: necessity of a weighted binning approach [J].

Bonnet, L ;

Rayez, JC .

CHEMICAL PHYSICS LETTERS, 1997, 277 (1-3) :183-190

[2] BOND-SPECIFIC CHEMISTRY - OD-OH PRODUCT RATIOS FOR THE REACTIONS H+HOD(100) AND H+HOD(001) [J].

BRONIKOWSKI, MJ ;

SIMPSON, WR ;

GIRARD, B ;

ZARE, RN .

JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (11) :8647-8648

[3] Comparing reactions of H and Cl with C-H stretch-excited CHD3 -: art. no. 034311 [J].

Camden, JP ;

Bechtel, HA ;

Brown, DJA ;

Zare, RN .

JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (03)

[4] Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4→HF+CH3 reaction [J].

Czako, Gabor ;

Shepler, Benjamin C. ;

Braams, Bastiaan J. ;

Bowman, Joel M. .

JOURNAL OF CHEMICAL PHYSICS, 2009, 130 (08)

[5]

Hase W. L., 1998, Encyclopedia of Computational Chemistry, P399

[6] State-to-state reaction dynamics of R+HCN (nu(1)nu(l2)(2)nu(3))->RH+CN(v,J) with R+Cl,H [J].

Kreher, C ;

Theinl, R ;

Gericke, KH .

JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (12) :4481-4489

[7] A QUASICLASSICAL TRAJECTORY STUDY OF THE STATE-TO-STATE DYNAMICS OF H+H2O-]OH+H2 [J].

SCHATZ, GC ;

COLTON, MC ;

GRANT, JL .

JOURNAL OF PHYSICAL CHEMISTRY, 1984, 88 (14) :2971-2977

[8] BOND-SELECTED BIMOLECULAR CHEMISTRY - H+HOD(4-NU-OH)-]OD+H2 [J].

SINHA, A ;

HSIAO, MC ;

CRIM, FF .

JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (10) :6333-6335

[9] van der Waals interactions in the Cl+HD reaction [J].

Skouteris, D ;

Manolopoulos, DE ;

Bian, WS ;

Werner, HJ ;

Lai, LH ;

Liu, KP .

SCIENCE, 1999, 286 (5445) :1713-1716

[10] MODE-SELECTIVE AND BOND-SELECTIVE REACTIONS OF CHLORINE ATOMS WITH HIGHLY VIBRATIONALLY EXCITED H2O AND HOD [J].

THOEMKE, JD ;

PFEIFFER, JM ;

METZ, RB ;

CRIM, FF .

JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (37) :13748-13754

← 1 2 →