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- W2072580212 abstract "Using excited-state ab initio molecular dynamics simulations employing the complete-active-space self-consistent-field approach, we study the mechanism of photodissociation in terms of time evolution of structure, kinetic energy, charges and potential energy for the first excited state of hydrogen halides and methyl halides. Although the hydrogen halides and methyl halides are similar in the photodissociation mechanism, their dynamics are slightly different. The presence of the methyl group causes delay in photodissociation as compared to hydrogen halides." @default.
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- W2072580212 date "2009-11-01" @default.
- W2072580212 modified "2023-10-05" @default.
- W2072580212 title "Ab initio molecular dynamics simulations of excited hydrogen halides and methyl halides" @default.
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- W2072580212 doi "https://doi.org/10.1016/j.cplett.2009.09.106" @default.
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