| Autor: |
Fábri, Csaba, Marquardt, Roberto, Császár, Attila G., Quack, Martin |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 1/7/2019, Vol. 150 Issue 1, pN.PAG-N.PAG, 22p, 1 Diagram, 6 Charts, 15 Graphs |
| Abstrakt: |
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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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