### Abstract

In this paper, the SVRT (semirigid vibrating rotor target) model has been applied to study the reaction of O(^{3}P) + CH_{4} → CH_{3} + OH using the time-dependent wave packet (TDWP) method. Employing the basic SVRT model, quantum dynamics calculation for any atom-polyatom reaction involves only four mathematical dimensions (4D). The reaction probability, cross section, and rate constant from the initial ground state are calculated for the title reaction on potential energy surfaces of Corchado et al. (C-T) and Jordon and Gilbert (JG). The calculated reaction probabilities on the C-T surface are significantly smaller than those calculated on the JG surface. The difference in barrier height is insufficient to account for the difference in the magnitude of reaction probabilities on two surfaces. Instead, global contour plots show that the C-T surface appears to have incorrect contour lines near the reaction region which tend to help reflect the wave packet back toward the entrance channel. On the other hand, our calculated rate constants on the JG surface are in good agreement with experimental measurements over a range of temperatures.

Original language | English (US) |
---|---|

Pages (from-to) | 2530-2534 |

Number of pages | 5 |

Journal | Journal of Physical Chemistry A |

Volume | 105 |

Issue number | 12 |

State | Published - Mar 29 2001 |

### Fingerprint

### ASJC Scopus subject areas

- Physical and Theoretical Chemistry

### Cite this

*Journal of Physical Chemistry A*,

*105*(12), 2530-2534.

**Application of semirigid vibrating rotor target model to the reaction of O(3P) + CH4 → CH3 + OH.** / Wang, Ming Liang; Li, Yi Min; Zhang, John.

Research output: Contribution to journal › Article

*Journal of Physical Chemistry A*, vol. 105, no. 12, pp. 2530-2534.

}

TY - JOUR

T1 - Application of semirigid vibrating rotor target model to the reaction of O(3P) + CH4 → CH3 + OH

AU - Wang, Ming Liang

AU - Li, Yi Min

AU - Zhang, John

PY - 2001/3/29

Y1 - 2001/3/29

N2 - In this paper, the SVRT (semirigid vibrating rotor target) model has been applied to study the reaction of O(3P) + CH4 → CH3 + OH using the time-dependent wave packet (TDWP) method. Employing the basic SVRT model, quantum dynamics calculation for any atom-polyatom reaction involves only four mathematical dimensions (4D). The reaction probability, cross section, and rate constant from the initial ground state are calculated for the title reaction on potential energy surfaces of Corchado et al. (C-T) and Jordon and Gilbert (JG). The calculated reaction probabilities on the C-T surface are significantly smaller than those calculated on the JG surface. The difference in barrier height is insufficient to account for the difference in the magnitude of reaction probabilities on two surfaces. Instead, global contour plots show that the C-T surface appears to have incorrect contour lines near the reaction region which tend to help reflect the wave packet back toward the entrance channel. On the other hand, our calculated rate constants on the JG surface are in good agreement with experimental measurements over a range of temperatures.

AB - In this paper, the SVRT (semirigid vibrating rotor target) model has been applied to study the reaction of O(3P) + CH4 → CH3 + OH using the time-dependent wave packet (TDWP) method. Employing the basic SVRT model, quantum dynamics calculation for any atom-polyatom reaction involves only four mathematical dimensions (4D). The reaction probability, cross section, and rate constant from the initial ground state are calculated for the title reaction on potential energy surfaces of Corchado et al. (C-T) and Jordon and Gilbert (JG). The calculated reaction probabilities on the C-T surface are significantly smaller than those calculated on the JG surface. The difference in barrier height is insufficient to account for the difference in the magnitude of reaction probabilities on two surfaces. Instead, global contour plots show that the C-T surface appears to have incorrect contour lines near the reaction region which tend to help reflect the wave packet back toward the entrance channel. On the other hand, our calculated rate constants on the JG surface are in good agreement with experimental measurements over a range of temperatures.

UR - http://www.scopus.com/inward/record.url?scp=0035967383&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0035967383&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0035967383

VL - 105

SP - 2530

EP - 2534

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 12

ER -