Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations

Ellerbrock R, Manthe U (2018)
JOURNAL OF CHEMICAL PHYSICS 148(22): 7.

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Zeitschriftenaufsatz | Veröffentlicht | Englisch
Abstract / Bemerkung
Initial state-selected reaction probabilities for the H + CHD3 -> H-2 + CD3 reaction starting from various different ro-vibrational states of CHD3 are studied by accurate full-dimensional (12D) quantum dynamics calculation for vanishing total angular momentum (J = 0). The calculations employ the quantum transition state concept and the multi-layer multi-configurational time-dependent Hartree approach. First results focusing on fundamental excitations and the reactivity borrowing effect were communicated recently [R. Ellerbrock and U. Manthe, J. Chem. Phys. 147, 241104 (2017)]. In the present work, all vibrational states of the methane reactant are considered. It is found that energy deposited in overtones and combination bands is less efficient in promoting reactivity than expected from separable or sudden models. Furthermore, the effects of rotational excitation on the reactivity are studied in detail. Published by AIP Publishing.
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Zeitschriftentitel
JOURNAL OF CHEMICAL PHYSICS
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148
Ausgabe
22
Art.-Nr.
7
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Ellerbrock R, Manthe U. Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations. JOURNAL OF CHEMICAL PHYSICS. 2018;148(22): 7.
Ellerbrock, R., & Manthe, U. (2018). Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations. JOURNAL OF CHEMICAL PHYSICS, 148(22), 7. doi:10.1063/1.5037797
Ellerbrock, R., and Manthe, U. (2018). Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations. JOURNAL OF CHEMICAL PHYSICS 148:7.
Ellerbrock, R., & Manthe, U., 2018. Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations. JOURNAL OF CHEMICAL PHYSICS, 148(22): 7.
R. Ellerbrock and U. Manthe, “Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations”, JOURNAL OF CHEMICAL PHYSICS, vol. 148, 2018, : 7.
Ellerbrock, R., Manthe, U.: Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations. JOURNAL OF CHEMICAL PHYSICS. 148, : 7 (2018).
Ellerbrock, Roman, and Manthe, Uwe. “Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations”. JOURNAL OF CHEMICAL PHYSICS 148.22 (2018): 7.

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75 References

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