Potential Energy Surfaces for NO-Rare Gas Systems: See relevant paper for details

Interaction of the NO 3pπ(C2Π) Rydberg State with RG (RG = Ne, Kr and Xe): Potential Energy Surfaces and Spectroscopy
Olga V. Ershova Jacek Klos, Nicholas A. Besley and Timothy G. Wright
J. Chem. Phys., 142, 034311 (2015)

Abstract
We present new potential energy surfaces for the interaction of NO(C2Π) with each of Ne, Kr and Xe. The potential energy surfaces have been calculated using second order Moller-Plesset perturbation theory, exploiting a procedure to converge the reference Hartree-Fock wavefunction for the excited states: the maximum overlap method (MOM). The bound rovibrational states obtained from the surfaces are used to simulate the electronic spectra, and their appearance is in good agreement with available (2+1) REMPI spectra. We discuss the assignment and appearance of these spectra, comparing to that of NO-Ar.

NO-Ne: A'
NO-Ne: A''
NO-Kr: A'
NO-Kr: A''
NO-Xe: A'
NO-Xe: A''

Interaction of the NO 3pπ Rydberg State with Ar: Potential Energy Surfaces and Spectroscopy
Olga V. Ershova, Jacek Klos, Joe P. Harris, Adrian M. Gardner, Victor Tame-Reyes, Anna Andrejeva, Millard H. Alexander, Nicholas A. Besley and Timothy G. Wright
J. Chem. Phys., 138, 214313 (2013)

Abstract
We present the experimental and simulated (2+1) REMPI spectrum of the C2Π state of the NO-Ar complex, in the vicinity of the 3p Rydberg state of NO. Two Rydberg states of NO are expected in this energy region: the C2Π(3pπ) and D2Σ+(3pσ) states, and we concentrate on the former here. When the C2Π state interacts with Ar at nonlinear orientations, the symmetry is lowered to Cs, splitting the degeneracy of the 2Π state to yield C2A' and C2A'' states. For these two states of NO-Ar, we calculate potential energy surfaces using second order Møller-Plesset perturbation theory, exploiting a procedure to converge the reference Hartree-Fock wavefunction to describe the excited states, the maximum overlap method. The bound rovibrational states obtained from the surfaces are used to simulate the electronic spectrum, which is in excellent agreement with experiment, providing assignments for the observed spectral lines from the calculated rovibrational wavefunctions.

NO-Ar: A'
NO-Ar: A''