A CONFIGURATION INTERACTION STUDY OF SOME MOLECULAR RYDBERG STATES OF BORON HYDRIDE

Abstract

Author Institution: Battelle Memorial InstituteA set of full valence-electron configuration interaction (CI) potential curves have been obtained for the X $^{1}\Sigma^{+}$, $B^{1}\Sigma^{+}$, b^{\prime}^{3}\Sigma^{+}, and c $^{3}\Sigma^{+}$ states of boron hydride. Molecular spectroscopic constants for those bound states and one-electron properties are reported. In addition, potential curves obtained by limited CI calculations using selected configurations are presented, and configuration selection methods are described. The importance of the choice of orbitals for the effectiveness of the selection schemes is discussed. A comparison is made between these results and potential curves obtained by the ``first-order wave function” method