Skip to main content
Article
The Vibration-Rotation-Tunneling Spectrum of the Polar and T-Shaped-N-in Isomers of (NNO)₂
Journal of Molecular Spectroscopy
  • Xiao-Gang Wang
  • Tucker Carrington, Jr.
  • Richard Dawes, Missouri University of Science and Technology
  • Ahren W. Jasper
Abstract

In this paper we report transition frequencies and line strengths computed for bright states of the NNO dimer. We use a previously reported potential obtained from explicitly correlated coupled-cluster calculations and fit using an interpolating moving least-squares method. The rovibrational Schroedinger equation is solved with a symmetry adapted Lanczos algorithm and an uncoupled product basis set. All four inter-molecular coordinates are included in the calculation. We propose two tools for associating rovibrational wavefunctions with vibrational states and use them to find polar-like and T-shaped-N-in-like rovibrational states. The first tool uses a re-expansion of the rovibrational wavefunction in terms of J = 0 eigenfunctions. The second uses intensities. Calculated rotational transition frequencies are in very close agreement with experiment.

Department(s)
Chemistry
Keywords and Phrases
  • Basis sets,
  • Coupled-cluster calculations,
  • Lanczos algorithm,
  • Line strength,
  • Moving least squares,
  • Re-expansion,
  • Rotational transition frequencies,
  • Rovibrational intensities,
  • Rovibrational spectroscopy,
  • Rovibrational state,
  • Schroedinger equations,
  • Tool use,
  • Transition frequencies,
  • Van der waals molecules,
  • Vibrational state,
  • Algorithms,
  • Dimers,
  • Eigenvalues and eigenfunctions,
  • Least squares approximations,
  • Schrodinger equation,
  • Van der Waals forces,
  • Isomers,
  • Lanczos algorithm,
  • Rovibrational intensities,
  • Rovibrational spectroscopy,
  • Van der Waals molecules
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2011 Elsevier, All rights reserved.
Publication Date
7-1-2011
Disciplines
Citation Information
Xiao-Gang Wang, Tucker Carrington, Richard Dawes and Ahren W. Jasper. "The Vibration-Rotation-Tunneling Spectrum of the Polar and T-Shaped-N-in Isomers of (NNO)₂" Journal of Molecular Spectroscopy Vol. 268 Iss. 1-2 (2011) p. 53 - 65 ISSN: 0022-2852
Available at: http://works.bepress.com/richard_dawes/86/