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First-principles dynamics of collisional intersystem crossing: resonance enhanced quenching of C(1D) by N2

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Abstract

Intersystem crossing is a common and important nonadiabatic process in molecular systems, and its first-principles characterization requires accurate descriptions of both the electronic structure and nuclear dynamics. Here, we report an accurate full-dimensional quantum dynamical investigation of collisional quenching of the excited state C(1D) atom to its ground state C(3P) counterpart by N2, which is an important process in both combustion and interstellar media, using full-dimensional ab initio potential energy surfaces and spin–orbit couplings. Satisfactory agreement with experimental rate coefficients is obtained. Despite relatively small spin–orbit couplings, it is shown that intersystem crossing is efficient because of multiple passages via long-lived collisional resonances.

Graphical abstract: First-principles dynamics of collisional intersystem crossing: resonance enhanced quenching of C(1D) by N2

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Publication details

The article was received on 21 Nov 2018, accepted on 10 Jan 2019 and first published on 11 Jan 2019


Article type: Paper
DOI: 10.1039/C8CP07171C
Citation: Phys. Chem. Chem. Phys., 2019, Advance Article

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    First-principles dynamics of collisional intersystem crossing: resonance enhanced quenching of C(1D) by N2

    F. An, S. Han, X. Hu, D. Xie and H. Guo, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C8CP07171C

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