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Issue 18, 2017
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Revisiting the (E + A) ⊗ (e + a) problems of polyatomic systems with trigonal symmetry: general expansions of their vibronic Hamiltonians

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Abstract

In this work, we derive general expansions in vibrational coordinates for the (E + A) ⊗ (e + a) vibronic Hamiltonians of molecules with one and only one C3 axis. We first derive the expansion for the lowest C3 symmetry. Additional symmetry elements systematically eliminate terms in the expansion. We compare our expansions with the previous results for two cases, the Image ID:c7cp01171g-t73.gif and the C3 (E + A) ⊗ e. The first comparison demonstrates the robustness, completeness, conciseness, and convenience of our formalism. There is a systematic discrepancy in the second comparison. We discuss the origin of the discrepancy and use a numerical example to corroborate our expansion. Our formalism covers 153 vibronic problems in 6 point groups. It also gives general expansions for the spin–orbit vibronic Hamiltonians of the p-type (E + A) ⊗ (e + a) problems.

Graphical abstract: Revisiting the (E + A) ⊗ (e + a) problems of polyatomic systems with trigonal symmetry: general expansions of their vibronic Hamiltonians

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Publication details

The article was received on 21 Feb 2017, accepted on 17 Mar 2017 and first published on 29 Mar 2017


Article type: Paper
DOI: 10.1039/C7CP01171G
Citation: Phys. Chem. Chem. Phys., 2017,19, 11098-11110
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    Revisiting the (E + A) ⊗ (e + a) problems of polyatomic systems with trigonal symmetry: general expansions of their vibronic Hamiltonians

    T. Zeng and I. Seidu, Phys. Chem. Chem. Phys., 2017, 19, 11098
    DOI: 10.1039/C7CP01171G

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