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 mono°uoride and nitrogen dioxide using the recently developed constrained vari- ational 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 mono°u- oride with respect to basis set. Benchmark results, wherever available, have been duly reported for comparison.