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Potential energy curve for isomerization of and using the improved virtual orbital multireference Møller–Plesset perturbation theory
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10.1063/1.2837662
/content/aip/journal/jcp/128/14/10.1063/1.2837662
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/14/10.1063/1.2837662

Figures

Image of FIG. 1.
FIG. 1.

Geometrical isomers of .

Image of FIG. 2.
FIG. 2.

The IVO-CASCI (○), IVO-MRMP (+), MRMP (▵) CCSD (∗), and CR-CC(2,3) (◻) ground state energies of as a function of the HN–NH dihedral angle.

Image of FIG. 3.
FIG. 3.

Contribution of doubly excited CSFs to the ground state wave function as a function of HN–NH dihedral angle.

Image of FIG. 4.
FIG. 4.

The IVO-MRMP ground state energy of trans- as a function of N–N bond length.

Image of FIG. 5.
FIG. 5.

The IVO-MRMP ground state energy of iso- as a function of N–N bond length.

Image of FIG. 6.
FIG. 6.

The IVO-MRMP (∗), CCSD (+), and CR-CC(2,3) (×) ground state energies of as a function of dihedral angle.

Tables

Generic image for table
Table I.

Geometrical parameters of the isomer. Bond lengths and bond angles are given in a.u and degrees, respectively.

Generic image for table
Table II.

Geometrical parameters of the cis- and isomers. Bond lengths and bond angles are given in a.u and degrees, respectively.

Generic image for table
Table III.

trans-cis, trans-iso, and trans-TS barrier height and zero point energy (ZPE) corrected bond fragmentation energy (in kcal/mol) of isomers.

Generic image for table
Table IV.

Geometrical parameters for . Bond lengths and bond angles are in Å and degrees, respectively.

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/content/aip/journal/jcp/128/14/10.1063/1.2837662
2008-04-09
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Potential energy curve for isomerization of N2H2 and C2H4 using the improved virtual orbital multireference Møller–Plesset perturbation theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/14/10.1063/1.2837662
10.1063/1.2837662
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