Display options
Cite
Kurosaki Y. Energy-flow dynamics in the molecular channel of propanal photodissociation, C2H5CHO --> C2H6 + CO: direct ab initio molecular dynamics study. J Phys Chem A. 2006;110(39):11230-6doi: 10.1021/jp063452s.
Kurosaki, Y. (2006). Energy-flow dynamics in the molecular channel of propanal photodissociation, C2H5CHO --> C2H6 + CO: direct ab initio molecular dynamics study. The journal of physical chemistry. A, 110(39), 11230-6. https://doi.org/10.1021/jp063452s
Kurosaki, Yuzuru. "Energy-flow dynamics in the molecular channel of propanal photodissociation, C2H5CHO --> C2H6 + CO: direct ab initio molecular dynamics study." The journal of physical chemistry. A vol. 110,39 (2006): 11230-6. doi: https://doi.org/10.1021/jp063452s
Kurosaki Y. Energy-flow dynamics in the molecular channel of propanal photodissociation, C2H5CHO --> C2H6 + CO: direct ab initio molecular dynamics study. J Phys Chem A. 2006 Oct 05;110(39):11230-6. doi: 10.1021/jp063452s. PMID: 17004731.
Copy Download .nbib Format: NLM
Share it on

J Phys Chem A. 2006 Oct 05;110(39):11230-6. doi: 10.1021/jp063452s.

Energy-flow dynamics in the molecular channel of propanal photodissociation, C2H5CHO --> C2H6 + CO: direct ab initio molecular dynamics study.

The journal of physical chemistry. A

Yuzuru Kurosaki

Affiliations

  1. Kansai Photon Science Institute, Japan Atomic Energy Agency, Kizu, Kyoto 619-0215, Japan. [email protected]

PMID: 17004731 DOI: 10.1021/jp063452s

Abstract

Direct ab initio molecular dynamics calculations have been carried out for the molecular channel of the photodissociation of propanal, C2H5CHO --> C2H6 + CO, at the RMP2(full)/cc-pVDZ level of ab initio molecular orbital theory. The initial conditions were generated using the microcanonical sampling to put the excess energy randomly into all vibrational modes of the TS. Starting from the TS, a total of approximately 700 trajectories were numerically integrated for 100 fs. The obtained final energy distributions for the C2H6 and CO fragments and their relative translational motion were found to be quite similar to those obtained for the acetaldehyde reaction, CH3CHO --> CH4 + CO, in our previous study (Chem. Phys. Lett. 2006, 421, 549) despite the fact that the number of degree of freedom for C2H6 is larger than that for CH4. The coupling between the intrinsic reaction coordinate and one of the generalized normal modes orthogonal to it was predicted substantially strong around s = 1.4 amu(1/2) bohr, and it is expected that the energy flow out of C2H6 proceeds through this coupling. However, the obtained energy distributions strongly suggest that the coupling among the modes in C2H6 is quite small and the intramolecular energy redistribution does not occur efficiently in this molecule.

Publication Types