1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The highly anharmonic potential energy surface characterized in the initio limit
Rent:
Rent this article for
USD
10.1063/1.1853377
/content/aip/journal/jcp/122/10/10.1063/1.1853377
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/10/10.1063/1.1853377

Figures

Image of FIG. 1.
FIG. 1.

The lowest-energy minimum , internal rotation transition state , and hydrogen scrambling transition state of .

Tables

Generic image for table
Table I.

Optimum geometric parameters of principal stationary points, as predicted by all-electron CCSD(T) theory. Bond lengths are given in angstrom, bond angles in degrees. See Fig. 1 for atomic labeling and a description of the structures.

Generic image for table
Table II.

Harmonic vibrational frequencies, IR intensities, and total vibrational energy distributions (TEDs) for the principal stationary points. Computed at the all-electron cc-pCVQZ CCSD(T) level of theory, frequencies in .

Generic image for table
Table III.

Vibrational anharmonicity constants for . Computed at the all-electron cc-pCVQZ CCSD(T) level of theory, assuming a resonance cutoff of . From treatment of small-amplitude motion only.

Generic image for table
Table IV.

Harmonic and fundamental frequencies of .

Generic image for table
Table V.

Fundamental frequencies of .

Generic image for table
Table VI.

Valence focal point extrapolations of reaction energies . All reference structures correspond to geometries listed in Table I.

Generic image for table
Table VII.

Contributions to the dissociation energy of .

Loading

Article metrics loading...

/content/aip/journal/jcp/122/10/10.1063/1.1853377
2005-03-07
2014-04-19
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The highly anharmonic BH5 potential energy surface characterized in the abinitio limit
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/10/10.1063/1.1853377
10.1063/1.1853377
SEARCH_EXPAND_ITEM