2013Physical Chemistry Chemical PhysicsOpen access

Calculating and assigning rovibrational energy levels of (15N2O)2, (15N14NO)2, 14N2O–15N2O and 15N14NO–15N2O

James Brown, Xiaogang Wang, Tucker Carrington

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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.

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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.

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Available 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.

Key concepts: Rotational–vibrational spectroscopy, Isotopologue, Chemistry, Polar, Intermolecular force, Lanczos resampling, Wave function, Dimer

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Calculating and assigning rovibrational energy levels of (15N2O)2, (15N14NO)2, 14N2O–15N2O and 15N14NO–15N2O — Research Paper | ScholarLens