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Characterization of singlet ground and low-lying electronic excited states of phosphaethyne and isophosphaethyne
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10.1063/1.2222356
/content/aip/journal/jcp/125/10/10.1063/1.2222356
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/10/10.1063/1.2222356

Figures

Image of FIG. 1.
FIG. 1.

Ten stationary points determined in this study. Energies reported in diagram are with the cc-pVQZ basis set utilizing CCSD level of theory for the ground state and EOM-CCSD level of theory for the excited states. There is no attempt to depict barriers in this figure.

Image of FIG. 2.
FIG. 2.

Predicted geometries of the state of HCP. Bond lengths are in Å. The experimental structure was deduced assuming .

Image of FIG. 3.
FIG. 3.

Predicted geometries of the state of HPC. Bond lengths are in Å.

Image of FIG. 4.
FIG. 4.

Predicted geometries of the state of HCP. Bond lengths are in Å. The experimental structure was deduced assuming .

Image of FIG. 5.
FIG. 5.

Predicted geometries of the state of HPC. Bond lengths are in Å.

Tables

Generic image for table
Table I.

Total energies (in hartree), bond lengths (in Å), and electronic excitation energies (in ) for the linear state of HCP.

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Table II.

Total energies (in hartree), bond lengths (in Å), and electronic excitation energy (in ) for the linear state of HPC.

Generic image for table
Table III.

HCP total energies (in hartree), harmonic vibrational frequencies (in ), zero-point vibrational energies (ZPVE) (in ), and electronic excitation energies and (in ) for the bent state.

Generic image for table
Table IV.

HPC total energies (in hartree), harmonic vibrational frequencies (in ), zero-point vibrational energies (ZPVE) (in ), and and (in ) for the state of HPC relative to HCP.

Generic image for table
Table V.

Total energies (in hartree), bond lengths (in Å), and (in ) for the linear state of HCP.

Generic image for table
Table VI.

Total energies (in hartree), bond lengths (in Å), and (in ) for the linear state of HPC.

Generic image for table
Table VII.

Total energies (in hartree), harmonic vibrational frequencies (in ), ZPVE (in ), and and values (in ) for the bent state of HCP.

Generic image for table
Table VIII.

Total energies (in hartree), harmonic vibrational frequencies (in ), zero-point vibrational energies (ZPVE) (in ), and and values (in ) for the state of HPC relative to HCP.

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/content/aip/journal/jcp/125/10/10.1063/1.2222356
2006-09-08
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Characterization of singlet ground and low-lying electronic excited states of phosphaethyne and isophosphaethyne
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/10/10.1063/1.2222356
10.1063/1.2222356
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