Gaussian basis configuration interaction calculations on twenty electronic states ofH3plus;. A bound3Sgr;uplus;excited level

摘要

Configuration interaction calculations with a Gaussian basis were carried out on the lowest five states of each symmetry1Aprime;,3Aprime;,1APrime;, and3APrime; forH3plus;. All geometries with bond lengths between 1.2 and 3.6 a.u. were examined. Other than the ground state, only the 13Aprime; surface contained a stable state. This is a linear symmetric3Sgr;uplus;level with energy equal minus;1.11422 a.u. and bond lengths of 2.457 a.u. It is stable by only 6.47 kcalsol;mole with respect to dissociation toH2plus;thinsp;lpar;X2Sgr;gplus;rpar;plus;Hlpar;1srpar;. The state is computed to have vibrational frequencies of 1191 cmminus;1(symmetric stretch), 683 cmminus;1(asymmetric stretch), and 775 cmminus;1(degenerate bend).