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- W4311929038 abstract "Experimental and computational results about the structure, dynamics, and rovibrational spectra of protonated methane have challenged a considerable number of traditional chemical concepts. Hereby theoretical and computational results are provided about the dynamical structure of CH5+. It is shown that the ground vibrational state investigated thus far by computations, forbidden by nuclear-spin statistics, has a structure similar to the first allowed vibrational state and, in fact, the structures of all vibrational states significantly below 200 cm-1 are highly similar. Spatial delocalization of the nuclei, determined by nuclear densities computed from accurate variational vibrational wave functions, turns out to be limited when viewed in the body-fixed frame, confirming that the effective structure of CH5+ is well described as a CH3+ tripod with a H2 unit on top of it. The interesting and unusual qualitative aspects of the sophisticated state-dependent variational results receive full explanation via simple quantum-graph models." @default.
- W4311929038 created "2023-01-02" @default.
- W4311929038 creator A5042082802 @default.
- W4311929038 creator A5070768854 @default.
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- W4311929038 date "2022-12-19" @default.
- W4311929038 modified "2023-10-14" @default.
- W4311929038 title "Quantum-Chemical and Quantum-Graph Models of the Dynamical Structure of CH<sub>5</sub><sup>+</sup>" @default.
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- W4311929038 doi "https://doi.org/10.1021/acs.jctc.2c00991" @default.
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