A scaling rule for molecular electronic transition dipole moments

C.W. Johnston, J.J.A.M. Mullen, van der

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Abstract

Guided by the work of Woerdman and Monyakin, we propose rules that allow the electronic transition dipole moment for a transition in one molecule to be determined from that of a similar one in an isovalent species. The rule can be applied to asymptotically allowed and forbidden transitions. We have tested it by applying it in two specific cases: the moments for the A 1X 1 and X 1B 1 transitions in Na2 are found from those in Li2, which are asymptotically allowed and the moments for the BX transition in O2, Se2, and Te2 which are asymptotically forbidden, are found from moment data for S2. Transition moments calculated with this rule are within 15% of the available literature values and behavior as a function of internuclear separation is well described.
Original languageEnglish
Pages (from-to)2057-2061
JournalJournal of Chemical Physics
Volume119
Issue number4
DOIs
Publication statusPublished - 2003

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