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• W2043952196 abstract "Using the semiempirical diatomics-in-molecules method we investigate the nonadiabatically coupled multidimensional potential energy surfaces for Br2 in solid argon. The multidimensional nature of the nuclear motion is accounted for by defining two problem-specific large amplitude coordinates which are coupled to a set of harmonic oscillators in the spirit of a reaction surface model. This not only facilitates a compact description of anharmonicity, but also provides a means for a systematic extension towards more degrees of freedom. Taking the coupled B and C states as an example, two dominant linear vibronic coupling modes are identified giving rise to a minimum four-dimensional model for describing predissociation." @default.
• W2043952196 created "2016-06-24" @default.
• W2043952196 creator A5025899821 @default.
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• W2043952196 date "2007-08-01" @default.
• W2043952196 modified "2023-09-28" @default.
• W2043952196 title "Towards a quantum mechanical description of the photochemistry of dihalogens in rare gas matrices" @default.
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• W2043952196 doi "https://doi.org/10.1016/j.jphotochem.2007.02.024" @default.
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