Local versus hyperspherical modes of formaldehyde |
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Authors: | W Karrlein J Manz V Mohan H-J Schreier T Spindler |
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Institution: | 1. Institut für Physikalische Chemie, Universit?t , Marcusstrasse 9-11, D-8700, Würzburg, F.R. Germany;2. Lehrstuhl für Informatik I, Universit?t , Am Hubland, D-8700, Würzburg, F.R. Germany |
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Abstract: | Near-degenerate local versus hyperspherical modes of H2CO are evaluated as vibrationally highly excited H2C-stretches coupled to cold CO-bonds, for the electronic ground state (S 0). Similar to isolated CH2 fragments, the wavefunctions of local modes have frontier lobes pointing towards the two equivalent H·+·HCO radical product configurations. In contrast, the wavefunctions of hyperspherical modes extend approximately along arcs on spheres around the four-atom-coincidence. The wavefunctions are represented by reduced linear combinations of symmetry-adapted products of Morse times harmonic oscillator wavefunctions (LCSPM-HO). The dominant basis functions constituting the molecular vibrational states are selected by an efficient reduction technique. |
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