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Related Experiment Videos

An ab Initio Study of the NH2+ Absorption Spectrum

Osmann1, Bunker, Jensen

  • 1Fachbereich 9-Theoretische Chemie, Bergische Universitat-Gesamthochschule Wuppertal, Wuppertal, D-42097, Germany

Journal of Molecular Spectroscopy
|February 3, 1998
PubMed
Summary

This study calculates new potential energy surfaces for the NH2+ ion, including excited states, to predict rotation-vibration and rovibronic energy levels. These calculations aid in simulating and searching for NH2+ absorption spectra.

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Area of Science:

  • Theoretical Chemistry
  • Molecular Spectroscopy
  • Quantum Chemistry

Background:

  • Previous work predicted NH2+ ground state energies using an older potential energy surface.
  • Accurate potential energy surfaces are crucial for understanding molecular behavior and spectra.

Purpose of the Study:

  • To compute new ab initio potential energy surfaces for the X, a, and b electronic states of the amidogen ion (NH2+).
  • To calculate rotation-vibration and rovibronic energy levels for these states.
  • To simulate absorption spectra to aid experimental identification of NH2+.

Main Methods:

  • Multireference configuration interaction (MR-CI) level of theory with state-specific CASSCF-optimized molecular orbital bases.
  • MORBID Hamiltonian for the X (3)B1 state rotation-vibration energies.

Related Experiment Videos

  • RENNER Hamiltonian for the a (1)A1 and b (1)B1 states rovibronic energies.
  • Ab initio calculation of dipole moment surfaces and transition moment surfaces.

    • Main Results:

    • New potential energy surfaces for the X (3)B1, a (1)A1, and b (1)B1 states of NH2+ were computed.
    • Rotation-vibration and rovibronic energy levels were calculated for these electronic states.
    • Dipole moment surfaces and the b <-- a transition moment surface were determined.

    Conclusions:

    • The computed energy levels and transition moments provide a basis for simulating and interpreting NH2+ spectra.
    • This work facilitates the experimental search for the NH2+ ion and its electronic transitions.