Abstract
In this paper we report transition frequencies and rotational constants computed for several isotopologues of the nitrous oxide dimer. A previously reported intermolecular potential, the symmetry adapted Lanczos algorithm and an uncoupled product basis set are used to do the calculations. Rotational transition frequencies and rotational constants are in good agreement with experiment. We calculate states localized in both polar and nonpolar wells on the potential surface. Two of the four isotopologues we study have inequivalent monomers. They have wavefunctions localized over a single polar well.
Highlights
Inequivalent monomers are shown in Tables 1 and 2 respec- In ref. 14 the monomer with an N inside is denoted A and tively
The only wavefunctions we examined that are localized above more than one well are those two polar wells have the same shape and depth, vibrational wavefunctions are localized in only one polar well
Ro-vibrational energy levels and line strengths have been computed for four isotopologues of the N2O dimer
Summary
In recent years there have been several experimental[1,2,3,4,5,6,7,8,9,10,11,12,13,14,15] and theoretical[16,17,18,19,20] studies of the nitrous oxide Van der Waals dimer. In previous papers we reported transition frequencies and rotational constants for (14N2O)[2,18,19] which agree well with experimental results. Experimentalists have studied, (15N2O)[2,11,14,17] (15N14NO)2,5 14N2O–15N2O,13,14 and 15N14NO–15N2O.14 For all of these isotopologues they have determined rotational constants for the ground vibrational state of the polar and/or nonpolar forms. Rotational constants for the torsion, geared bend, and antigeared bend states have been reported for some of the isotopologues.[10,13,15] In this paper we compare the experimental numbers with results we obtain using the PES of ref.
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