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.
Dissociation of ground and states of using multireference configuration interaction with singles and doubles and with multireference average quadratic coupled cluster extensivity corrections
Rent:
Rent this article for
USD
10.1063/1.2800020
/content/aip/journal/jcp/127/16/10.1063/1.2800020
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/16/10.1063/1.2800020

Figures

Image of FIG. 1.
FIG. 1.

Potential energy profiles of and states calculated at MR-AQCC/cc-pVTZ and levels as a function of C–Cl distance, under symmetry restriction. The energies are refereed to the energies obtained at the ground state equilibrium geometry of each basis set. In this plot the values obtained with these two basis sets are practically coincident. Notice that the and the states remain degenerate, since the symmetry is not broken.

Image of FIG. 2.
FIG. 2.

Potential energy profiles in the region around the crossing point of and states as a function of C–Cl distance, under symmetry restriction. Notice that the and the states remain degenerate, since the symmetry is not broken.

Tables

Generic image for table
Table I.

Ground state equilibrium geometrical parameters of (distances in angstroms and angles in degrees). Abbreviations DZP: cc-pVDZ, aug-DZP: aug-cc-pVDZ, TZP: cc-pVTZ, aug-TZP: aug-cc-pVTZ, : , : , : , : .

Generic image for table
Table II.

Ground state equilibrium geometrical parameters of the radical (distances in angstroms and angles in degrees). Abbreviations: DZP: cc-pVDZ, aug-DZP: aug-cc-pVDZ, TZP: cc-pVTZ, aug-TZP: aug-cc-pVTZ.

Generic image for table
Table III.

Size-extensivity errors. Values in eV. Abbreviations: DZP: cc-pVDZ, aug-DZP: aug-cc-pVDZ, TZP: cc-pVTZ, aug-TZP: aug-cc-pVTZ.

Generic image for table
Table IV.

Calculated values of vertical excitation energy , dissociation energy , dissociation enthalpy , including zero-point energies, and oscillator strength . Values in eV. Abbreviations: DZP: cc-pVDZ, aug-DZP: aug-cc-pVDZ, TZP: cc-pVTZ, aug-TZP: aug-cc-pVTZ, : , : , : , : . Scaling factors for vibrational frequencies: CASSCF/DZP, , CASSCF/TZP, and 0.889; CASSCF/aug-DZP, , CASSCF/aug-TZP, and 0.882; MR-CISD/DZP, , MR-CISD/TZP, and 0.918; MR-CISD/aug-DZP, , MR-CISD/aug-TZP, and 0.916; MR-AQCC/DZP, , MR-AQCC/TZP, and 0.960; MR-AQCC/aug-DZP, , MR-AQCC/aug-TZP, and 0.968. Values in parenthesis include spin- corrections. Spin-orbit correction obtained from CASSCF calculations has been used for the other methods.

Generic image for table
Table V.

BSSE and spin-orbit (SO) corrections. Values in eV. Abbreviations: DZP: cc-pVDZ, aug-DZP: aug-cc-pVDZ, TZP: cc-pVTZ, aug-TZP: aug-cc-pVTZ, : , : , : , : .

Loading

Article metrics loading...

/content/aip/journal/jcp/127/16/10.1063/1.2800020
2007-10-30
2014-04-24
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Dissociation of ground and nσ* states of CF3Cl using multireference configuration interaction with singles and doubles and with multireference average quadratic coupled cluster extensivity corrections
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/16/10.1063/1.2800020
10.1063/1.2800020
SEARCH_EXPAND_ITEM