Trnasition Dipole Moments in Extreme Renner Effect Molecules, with Application to the VisibleA1harr; B1Bands in CH2, NH2, and BH2

摘要

The theoretical structure of transition dipole moments in extreme Renner effect molecules is considered. Pople and Longuethyphen;Higgins vibronic wavefunctions, which explicitly correlate nuclear and electronic motion, are employed. Constructive and destructive interference of wavefunctions causes the transition moment to vary, as a function ofKand Lgr;, between the molecularbcirc;andccirc;axes. A few unassigned lines in theCH2lpar;1A1rarr;1B1rpar;spectrum are tentatively identified as typebtransitions. It is concluded that in the dihydride radicals CH2, NH2, and BH2,lis decoupled from Lgr; at the large bending angle whereA1harr; B1transitions occur.