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.
Reappraisal of cis effect in 1,2-dihaloethenes: An improved virtual orbital multireference approach
Rent:
Rent this article for
USD
10.1063/1.2958284
/content/aip/journal/jcp/129/6/10.1063/1.2958284
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/6/10.1063/1.2958284

Figures

Image of FIG. 1.
FIG. 1.

Geometrical structure of cis-1,2-dihaloethene.

Image of FIG. 2.
FIG. 2.

Geometrical structure of trans-1,2-dihaloethene.

Image of FIG. 3.
FIG. 3.

The IVO-MRMP (+), CCSD(×), and CR-CC(2,3)(∗) ground state energies of 1,2-difluoroethene as a function of dihedral angle. CCSD and CCSD(T) results were obtained using GAMESS (Ref. 33).

Image of FIG. 4.
FIG. 4.

Contribution of IVO-CASCI doubly excited state (+) to the ground state of 1,2-difluoroethene as a function of dihedral angle. The contribution of the most important doubly excited cluster amplitude is indicated by an asterisk (∗).

Tables

Generic image for table
Table I.

The MP2 optimized geometry for 1.2-difluoroethene equilibrium bond lengths and bond angles.

Generic image for table
Table II.

The calculated state energy (in a.u.) and relative energy (in kcal/mol) for 1,2-difluoroethene. CCSD and CCSD(T) results were obtained using NWChem (Ref. 37) .

Generic image for table
Table III.

The chemical hardness (in eV), chemical potential (in eV), and electrophilicity (in eV) of 1,2-difluoroethene calculated from the Koopman’s theorem IP and EA.

Generic image for table
Table IV.

The chemical hardness (in eV), chemical potential , (in eV), and electrophilicity (in eV) of 1,2-difluoroethene calculated from correlated IP and EA calculations. CCSDT results were obtained using NWChem (Ref. 37) .

Generic image for table
Table V.

Calculated state energies (in a.u.) and relative energy (in kcal/mol) for 1,2-dichloroethene. CCSD results were obtained using GAMESS (Ref. 33) .

Generic image for table
Table VI.

The calculated chemical hardness (in eV), chemical potential (in eV), and electrophilicity (in eV) of 1,2-dichloroethene.

Loading

Article metrics loading...

/content/aip/journal/jcp/129/6/10.1063/1.2958284
2008-08-08
2014-04-18
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Reappraisal of cis effect in 1,2-dihaloethenes: An improved virtual orbital multireference approach
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/6/10.1063/1.2958284
10.1063/1.2958284
SEARCH_EXPAND_ITEM