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.
High level coupled cluster determination of the structure, frequencies, and heat of formation of water
Rent:
Rent this article for
USD
10.1063/1.3246353
/content/aip/journal/jcp/131/15/10.1063/1.3246353
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/15/10.1063/1.3246353

Figures

Image of FIG. 1.
FIG. 1.

Convergence of the FC CCSD(T) harmonic frequencies of water as a function of the augmented correlation consistent basis set sequence, with stretch, , and stretch.

Tables

Generic image for table
Table I.

FC CCSD(T) results. [Total energies at the optimized geometries are in . The electronic atomization energy is in kcal/mol and with respect to atoms treated with R/UCCSD(T) symmetry equivalenced orbitals. Bond lengths are in angstrom and bond angles are in degrees. Frequencies are in and were obtained with atomic masses. The fundamentals correspond to variational values. available.]

Generic image for table
Table II.

Anharmonic frequency corrections . (, etc.)

Generic image for table
Table III.

HO, FC CCSDT, CCSDTQ, cf. FCI and FCI corrections. [Bond lengths are in angstrom and bond angles are in degrees. Frequencies are in . The CCSDT correction is with respect to CCSD(T), i.e. , and the CCSDT(Q) and CCSDTQ corrections are with respect to CCSDT. The property corrections were computed as the difference of the PES-derived property values after the correlation corrections were applied to the CCSD(T)/CBS(56) grid. available.]

Generic image for table
Table IV.

Best estimate and component breakdown for the electronic atomization energy (kcal/mol) and molecular structure (angstrom and degree) of .

Generic image for table
Table V.

Component breakdown for the vibrational frequencies of . (The frequencies were based on variational calculations using atomic masses, unless otherwise noted.)

Loading

Article metrics loading...

/content/aip/journal/jcp/131/15/10.1063/1.3246353
2009-10-20
2014-04-20
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: High level coupled cluster determination of the structure, frequencies, and heat of formation of water
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/15/10.1063/1.3246353
10.1063/1.3246353
SEARCH_EXPAND_ITEM