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Efficient computation of adiabatic populations in multi-mode Jahn-Teller systems through the use of effective vibrational modes
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10.1063/1.3656686
/content/aip/journal/jcp/135/17/10.1063/1.3656686
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/17/10.1063/1.3656686

Figures

Image of FIG. 1.
FIG. 1.

JT spectrum (a), diabatic (b), and adiabatic (c) electronic populations of the excited state in . The energy is in units of eV.

Image of FIG. 2.
FIG. 2.

Diabatic (a) and adiabatic (b) electronic populations for the transition in .

Image of FIG. 3.
FIG. 3.

Diabatic (a) and adiabatic (b) electronic populations for the transition in .

Image of FIG. 4.
FIG. 4.

Diabatic (a) and adiabatic (b) electronic populations for the electronic manifold of ET +.

Tables

Generic image for table
Table I.

Parameters for the two-mode E ⊗ ɛ JT system for ( state) taken from Ref. 22. O. H., T. H., and E. H. denote the original, transformed, and effective Hamiltonians of Eqs. (1), (6), and (7). W. P. stands for the wave packet. All frequencies and coupling constants are written in units of eV.

Generic image for table
Table II.

Parameters for the three-mode E ⊗ ɛ JT system, molecule () taken from Ref. 25. For all three JT active modes, the combined-vibrational method for each doubly degenerate mode is applied, which is indicated by a bracket in the table (not mentioned for later examples). All frequencies and coupling constants are written in units of eV.

Generic image for table
Table III.

Parameters for a three-mode E ⊗ ɛ JT system, molecule () taken from Ref. 26. All frequencies and coupling constants are written in units of eV.

Generic image for table
Table IV.

Parameters for the three-mode E ⊗ ɛ JT system of the ET + cation taken from Ref. 33. All frequencies and coupling constants are written in units of eV.

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/content/aip/journal/jcp/135/17/10.1063/1.3656686
2011-11-03
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Efficient computation of adiabatic populations in multi-mode Jahn-Teller systems through the use of effective vibrational modes
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/17/10.1063/1.3656686
10.1063/1.3656686
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