Controlling tunneling in ammonia isotopomers

Csaba Fábri, Roberto Marquardt, A. Császár, Martin Quack

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

We report results of full-dimensional variational rovibrational quantum-dynamical computations for several ammonia isotopomers, based on selected potential energy and electric dipole moment hypersurfaces. The variational rovibrational eigenstates have been used as a basis for the solution of the time-dependent Schrödinger equation for nuclear motion including coherent infrared multiphoton excitation. The theoretical and computational framework developed during this study enables the investigation of the coherent inhibition or enhancement of tunneling in ammonia isotopomers by appropriately chosen laser fields. Our quantum-dynamical computations include all vibrational and rotational degrees of freedom and assume neither the alignment nor the orientation of the molecules under investigation. Specific results include accurate rotational-vibrational levels for NH2D, NHD2, NHDMu, and NHDT, probability densities for structural parameters as a function of time from the full-dimensional wavepacket results, time-dependent chirality for the isotopically chiral molecule NHDT, and detailed analyses of the enhancement and inhibition of stereomutation dynamics.

Original languageEnglish
Article number014102
JournalJournal of Chemical Physics
Volume150
Issue number1
DOIs
Publication statusPublished - Jan 7 2019

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Ammonia
ammonia
Electric dipole moments
Molecules
Chirality
Potential energy
augmentation
electric moments
Infrared radiation
chirality
electric dipoles
Lasers
molecules
eigenvectors
dipole moments
degrees of freedom
potential energy
alignment
dipoles
excitation

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Controlling tunneling in ammonia isotopomers. / Fábri, Csaba; Marquardt, Roberto; Császár, A.; Quack, Martin.

In: Journal of Chemical Physics, Vol. 150, No. 1, 014102, 07.01.2019.

Research output: Contribution to journalArticle

Fábri, Csaba ; Marquardt, Roberto ; Császár, A. ; Quack, Martin. / Controlling tunneling in ammonia isotopomers. In: Journal of Chemical Physics. 2019 ; Vol. 150, No. 1.
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