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

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

A CONFIGURATION INTERACTION STUDY OF ELECTRONIC STATES OF NITRIC OXIDE

Author Institution: Battelle Memorial InstituteAb initio self-consistent field and configuration interaction calculations on some of the electronic states of nitric oxide will be described. Of interest here are the requirements in terms of the basis functions and in terms of the configurations necessary for an adequate description of the various types of states of this open shell system

THEORETICAL CHARACTERIZATION OF THE ISOMERS OF SO2∗SO_{2}^{*}

$^{*}$Work performed under the auspices of the Office of Basic Energy Sciences of the U. S. Department of Energy.Author Institution:A series of large scale configuration interaction calculations have been carried out on the $SO_{2}$ molecule. The ``ring’’ isomer of $SO_{2}$ was found to lie 95 kcal/mole above the ``normal’’ isomer. In addition, a ``superoxide’’ isomer of $SO_{2}$ i.e., a structure with a terminal sulfur atom, lies $<12$ kcal/mole above the ring isomer, or $\sim 25$ kcal/mole below the $S-O_{2}$ dissociation limit. The super-oxide isomer of $SO_{2}$ has been implicated in the oxidation of $CS_{2}$ and OCS