Analytical Dipole Moments and Dipole Polarizabilities of Oxygen Mono-Fluoride and Nitrogen Dioxide: A Constrained Variational Response to Fock-Space Multi-Reference Coupled-Cluster Method

Abstract

In this article, we present analytical dipole moments and dipole polarizabilities of oxygen monofluoride and nitrogen dioxide using the recently developed constrained variational approach in Fock-space multi-reference coupled-cluster singles and doubles (CVA-FSMRCCSD) method. Both these molecules are important in atmospheric chemistry. The near-degeneracy in low-lying states of these molecules demands for MR description of the wavefunction. We also report our study of variation in the properties of oxygen monofluoride with respect to basis set. Benchmark results, wherever available, have been duly reported for comparison.