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The Jahn-Teller effect in the triply degenerate electronic state of methane radical cation
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10.1063/1.3658641
/content/aip/journal/jcp/135/17/10.1063/1.3658641
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/17/10.1063/1.3658641

Figures

Image of FIG. 1.
FIG. 1.

Adiabatic potential energies of the electronic state of along the dimensionless normal coordinate for the totally symmetric vibrational mode ν1. The present vibronic model is shown by the solid line and the computed ab initio data by the solid dots.

Image of FIG. 2.
FIG. 2.

Same as in Fig. 1 along the ε component of ν2 (e) vibrational mode.

Image of FIG. 3.
FIG. 3.

Same as in Fig. 1 along the θ component of ν2 (e) vibrational mode.

Image of FIG. 4.
FIG. 4.

Same as in Fig. 1 along the ξ component of ν3 (t 2) vibrational mode.

Image of FIG. 5.
FIG. 5.

Same as in Fig. 1 along the ξ component of ν4 (t 2) vibrational mode.

Image of FIG. 6.
FIG. 6.

Vibrational energy levels of the electronic manifold of : (a) partial spectrum computed with the totally symmetric a 1 vibrational mode ν1, (b) partial spectrum computed with the JT active doubly degenerate e vibrational mode ν2, and (c) partial spectrum computed with two JT active triply degenerate t 2 vibrational modes ν3 and ν4. The intensity (in arbitrary units) is plotted as a function of the energy of the final vibronic state. The zero of energy correspond to the equilibrium minimum of the electronic ground state of CH4. The theoretical stick spectrum in each panel is convoluted with a Lorentzian function of 40 meV FWHM to generate the spectral envelope.

Image of FIG. 7.
FIG. 7.

Vibronic band of the electronic state of . The intensity (in arbitrary units) is plotted along the energy (relative to minimum of the state of CH4) of the final vibronic states.

Tables

Generic image for table
Table I.

Description of the vibrational modes of the electronic ground state of CH4. The theoretical frequencies are harmonic, whereas the experimental ones are fundamental. All values are in eV.

Generic image for table
Table II.

Ab initio calculated linear and quadratic coupling constants for the electronic state of . The vertical ionization energy of this electronic state is also given in the table. All data are given in eV.

Generic image for table
Table III.

Normal mode combinations, sizes of the primitive and the single particle basis used in the WP propagation within the MCTDH framework in the coupled electronic manifold using the complete vibronic Hamiltonian of Eqs. (2)–(5). First column denotes the vibrational degrees of freedom (DOF) which are combined to particles. Second column gives the number of primitive basis functions for each DOF. Third column gives the number of single particle functions (SPFs) for each JT splitted electronic state.

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/content/aip/journal/jcp/135/17/10.1063/1.3658641
2011-11-04
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The Jahn-Teller effect in the triply degenerate electronic state of methane radical cation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/17/10.1063/1.3658641
10.1063/1.3658641
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