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The vibrational structure of the and band systems of based on global potential energy surfaces
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10.1063/1.2431653
/content/aip/journal/jcp/126/4/10.1063/1.2431653
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/4/10.1063/1.2431653

Figures

Image of FIG. 1.
FIG. 1.

Potential energies for the six singlet (solid curves) and four triplet states (dashed curves) in eV as a function of ; is fixed at the equilibrium length of for the ground state, and the three crossing points of the singlet state with the triplet state are indicated with circles.

Image of FIG. 2.
FIG. 2.

The energy shifts for the SO coupling in for the (a) , (b) , and (c) states as a function of near the three crossing points indicated in Fig. 1; the shift represents the difference of the MRCI energy including SO coupling from that neglecting SO interaction.

Image of FIG. 3.
FIG. 3.

Potential energy surfaces for the (a) , (b) , and (c) states of ; is fixed at the equilibrium distance for each state. The asterisk represents the potential minimum, and narrow and thick contours are shown for intervals of 0.2 and , respectively.

Image of FIG. 4.
FIG. 4.

Transition dipole moment surfaces for (a) the system at , (b) the system at , and (c) the system at .

Image of FIG. 5.
FIG. 5.

The absorption spectra for the excitation from the vibrational ground level of (a) and (b) ; the dashed curve represents the envelope of the harmonic FCFs (see text).

Image of FIG. 6.
FIG. 6.

Comparison of the calculated and observed fluorescence spectra for the transition from (a) the (0, 1, 0) and (b) (1, 1, 0) levels of , and from (c) the (0, 2, 0) level of .

Image of FIG. 7.
FIG. 7.

Comparison of the calculated and observed lifetimes for several vibrational levels of the state for (a) and (b) ; represents the vibronic energy from the state.

Image of FIG. 8.
FIG. 8.

The absorption spectra from the vibrational ground level of the excitation from (a) the (0, 0, 0) and (b) (0, 3, 0) levels for , and (c) the (0, 0, 0) level for .

Tables

Generic image for table
Table I.

Equilibrium geometries and electronic energies of : is the Ge–H bond length, is the H–Ge–H angle, and is the energy difference from the ground state.

Generic image for table
Table II.

Comparison of calculated and observed vibrational energies in for the nonrotating state of , , and GeHD: the symmetric stretching , bending , and antisymmetric stretching modes.

Generic image for table
Table III.

Same as Table II but for the state of , , and GeHD..

Generic image for table
Table IV.

Calculated vibrational energies in for the state of , , and GeHD; . The levels with and odd are the states with and , respectively.

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/content/aip/journal/jcp/126/4/10.1063/1.2431653
2007-01-29
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The vibrational structure of the X̃A11−ÃB11 and ÃB11−B̃A11 band systems of GeH2∕GeD2 based on global potential energy surfaces
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/4/10.1063/1.2431653
10.1063/1.2431653
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