### Abstract

Reduced dimensionality quantum scattering calculations have been carried out for the H_{2}+CN→HCN+H reaction. A new potential energy surface, which has recently been developed on the basis of extensive ab initio molecular orbital calculations, has been employed. In order to study the effect of H_{2}CN complex-formation on the hydrogen abstraction, three active degrees of freedom have been considered in the scattering calculations: the H-H internuclear distance, the H-G_{CN} distance (where G_{CN} is the center of mass of CN) and the angle between H-H and H-G_{CN}. This reduces the problem to the usual atom-diatom scattering calculation for H_{2}+A, where A represents a pseudoatom. A hyperspherical coordinate coupled-channel method has been used to solve the Schrodinger equation. The reaction probabilities calculated show that H_{2}CN complex-formation mechanism is not important for the hydrogen abstraction channel in the energy range considered in the present calculations. On the other hand, complex-formation is important for inelastic processes such as H+HCN(v,j)→H+HCN(v′,j′), where v and j are the C-H local vibrational and rotational quantum numbers of HCN. This is consistent with previous full-dimensional quasiclassical trajectory calculations. The reaction probabilities, final vibrational distributions, and thermal rate constants calculated with the present reduced dimensionality theory have been critically compared with those calculated using quasiclassical trajectories and with other approximate quantum scattering methods including the adiabatic-bend approximation and the rotating-bond approximation.

Original language | English |
---|---|

Pages (from-to) | 2309-2316 |

Number of pages | 8 |

Journal | Journal of Chemical Physics |

Volume | 105 |

Issue number | 6 |

Publication status | Published - Aug 8 1996 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

_{2}reaction.

*Journal of Chemical Physics*,

*105*(6), 2309-2316.

**Approximate quantum scattering studies of the CN+H _{2} reaction.** / Takayanagi, Toshiyuki; Ter Horst, Marc A.; Schatz, George C.

Research output: Contribution to journal › Article

_{2}reaction',

*Journal of Chemical Physics*, vol. 105, no. 6, pp. 2309-2316.

_{2}reaction. Journal of Chemical Physics. 1996 Aug 8;105(6):2309-2316.

}

TY - JOUR

T1 - Approximate quantum scattering studies of the CN+H2 reaction

AU - Takayanagi, Toshiyuki

AU - Ter Horst, Marc A.

AU - Schatz, George C

PY - 1996/8/8

Y1 - 1996/8/8

N2 - Reduced dimensionality quantum scattering calculations have been carried out for the H2+CN→HCN+H reaction. A new potential energy surface, which has recently been developed on the basis of extensive ab initio molecular orbital calculations, has been employed. In order to study the effect of H2CN complex-formation on the hydrogen abstraction, three active degrees of freedom have been considered in the scattering calculations: the H-H internuclear distance, the H-GCN distance (where GCN is the center of mass of CN) and the angle between H-H and H-GCN. This reduces the problem to the usual atom-diatom scattering calculation for H2+A, where A represents a pseudoatom. A hyperspherical coordinate coupled-channel method has been used to solve the Schrodinger equation. The reaction probabilities calculated show that H2CN complex-formation mechanism is not important for the hydrogen abstraction channel in the energy range considered in the present calculations. On the other hand, complex-formation is important for inelastic processes such as H+HCN(v,j)→H+HCN(v′,j′), where v and j are the C-H local vibrational and rotational quantum numbers of HCN. This is consistent with previous full-dimensional quasiclassical trajectory calculations. The reaction probabilities, final vibrational distributions, and thermal rate constants calculated with the present reduced dimensionality theory have been critically compared with those calculated using quasiclassical trajectories and with other approximate quantum scattering methods including the adiabatic-bend approximation and the rotating-bond approximation.

AB - Reduced dimensionality quantum scattering calculations have been carried out for the H2+CN→HCN+H reaction. A new potential energy surface, which has recently been developed on the basis of extensive ab initio molecular orbital calculations, has been employed. In order to study the effect of H2CN complex-formation on the hydrogen abstraction, three active degrees of freedom have been considered in the scattering calculations: the H-H internuclear distance, the H-GCN distance (where GCN is the center of mass of CN) and the angle between H-H and H-GCN. This reduces the problem to the usual atom-diatom scattering calculation for H2+A, where A represents a pseudoatom. A hyperspherical coordinate coupled-channel method has been used to solve the Schrodinger equation. The reaction probabilities calculated show that H2CN complex-formation mechanism is not important for the hydrogen abstraction channel in the energy range considered in the present calculations. On the other hand, complex-formation is important for inelastic processes such as H+HCN(v,j)→H+HCN(v′,j′), where v and j are the C-H local vibrational and rotational quantum numbers of HCN. This is consistent with previous full-dimensional quasiclassical trajectory calculations. The reaction probabilities, final vibrational distributions, and thermal rate constants calculated with the present reduced dimensionality theory have been critically compared with those calculated using quasiclassical trajectories and with other approximate quantum scattering methods including the adiabatic-bend approximation and the rotating-bond approximation.

UR - http://www.scopus.com/inward/record.url?scp=2742563297&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=2742563297&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:2742563297

VL - 105

SP - 2309

EP - 2316

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 6

ER -