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Franck-Condon simulation, including anharmonicity, of the photodetachment spectrum of P2H: Restricted-spin coupled-cluster single-double plus perturbative triple and unrestricted-spin coupled-cluster single-double plus perturbative triple -F12x potential energy functions of P2H and P2H
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10.1063/1.3640037
/content/aip/journal/jcp/135/12/10.1063/1.3640037
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/12/10.1063/1.3640037

Figures

Image of FIG. 1.
FIG. 1.

Comparison between experimental (top trace from Ref. 3) and simulated photodetachment spectra of P2H; the simulated spectra were obtained at a Boltzmann vibrational temperature of 300 K, employing the RCCSD(T)/B1 (second trace from top), UCCSD(T)-F12a/E (second trace from bottom) and UCCSD(T)-F12b/E (bottom trace) PEFs, and the respective computed equilibrium geometries of the two electronic states involved.

Image of FIG. 2.
FIG. 2.

Comparison between experimental (top trace from Ref. 3) and simulated photodetachment spectra of P2H; the simulated spectrum was obtained at a Boltzmann vibrational temperature of 330 K, employing the UCCSD(T)-F12b/E PEFs and the RCCSD(T)/CBS geometrical parameters of the two electronic states involved, except that the bond angle of P2H was set to 96.47° in the IFCA procedure (see text).

Image of FIG. 3.
FIG. 3.

Computed Franck-Condon factors and vibrational designations, (v1 ,v2 ,v3 ), of the simulated vibrational structure in the main band of the P2H 2A + e ← P2H 1A (0,0,0) photodetachment spectrum, obtained with the UCCSD(T)-F12b/E PEFs for the two electronic states involved and the IFCA geometries (θe = 96.47° for P2H; see text and figure caption of Figure 2) at a Boltzmann vibrational temperature of 0 K.

Image of FIG. 4.
FIG. 4.

Computed Franck-Condon factors and vibrational designations, (v1 ,v2 ,v3 ), of the simulated vibrational structure in some “hot bands” of the P2H 2A + e ← P2H 1A photodetachment spectrum, obtained at 330 K with the UCCSD(T)-F12b/E PEFs for the two electronic states involved and the IFCA geometries (θe = 96.47° for P2H; see text and figure caption of Figure 2).

Image of FIG. 5.
FIG. 5.

Computed FCFs of the main band (at 0 K) and simulated photodetachment spectrum of P2D obtained at 330 K employing the UCCSD(T)-F12b/E PEFs for the two electronic states involved and the IFCA geometries (θe = 96.47° for P2D; see text and figure caption of Figure 2).

Tables

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Table I.

Basis sets and the corresponding frozen cores used in the present study.a

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Table II.

Computed equilibrium geometrical parameters (bond distances in Å and bond angles in degrees) and vibrational frequencies (ω and [ν] values in cm−1) of P2H obtained at different levels of calculations.

Generic image for table
Table III.

Computed equilibrium geometrical parameters (bond distances in Å and bond angles in degrees) and vibrational frequencies (ω and [ν] values in cm−1) of P2H obtained at different levels of calculations.

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Table IV.

Computed electron affinities (EA [EA0] in eV) of P2H obtained at different levels of calculations.

Generic image for table
Table V.

Computed geometry changes (bond lengths in Angstrom and bond angle in degrees) upon photodetachment of P2Hobtained at different levels of calculations.

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/content/aip/journal/jcp/135/12/10.1063/1.3640037
2011-09-30
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Franck-Condon simulation, including anharmonicity, of the photodetachment spectrum of P2H−: Restricted-spin coupled-cluster single-double plus perturbative triple and unrestricted-spin coupled-cluster single-double plus perturbative triple -F12x potential energy functions of P2H and P2H−
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/12/10.1063/1.3640037
10.1063/1.3640037
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