Electronic states and nature of bonding in the molecule YN by all-electron ab initio CASSCF calculations

In the present work, we present results of all‐electron ab initio CASSCF calculations of nine electronic states of the molecule YN. Also reported are the spectroscopic constants derived on the basis of the calculated potential energies. The predicted electronic ground state is 1∑+, and this state is found to be separated from the excited states 3∑+, 3Π, and 1Π by 5177, 9290, and 9915 cm−1, respectively. The chemical bond in the YN molecule is polar with charge transfer from Y to N, giving rise to a dipole moment of 8.19 Debye at 3.3 au in the 1∑+ ground state is basically a double bond composed of two π bonds. The dissociation energy of the YN molecule has been derived as 4.59 eV. © 1993 John Wiley & Sons, Inc.