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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
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Affiliations:
1 Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602
a) Also at Department of Sciences and Engineering, Pensacola Christian College, Pensacola, FL 32503.
b) Electronic mail: hfs@uga.edu
J. Chem. Phys. 125, 104306 (2006)
/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

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.

FIG. 2.

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

FIG. 3.

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

FIG. 4.

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

FIG. 5.

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

## Tables

Table I.

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

Table II.

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

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.

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.

Table V.

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

Table VI.

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

Table VII.

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

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.

/content/aip/journal/jcp/125/10/10.1063/1.2222356
2006-09-08
2014-04-21

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