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A Hylleraas functional based perturbative technique to relax the extremely localized molecular orbital wavefunction
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10.1063/1.2961015
/content/aip/journal/jcp/129/5/10.1063/1.2961015
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/5/10.1063/1.2961015

Figures

Image of FIG. 1.
FIG. 1.

Ethanolamine (A) and dimethylacetamide (B) molecules.

Image of FIG. 2.
FIG. 2.

Ethanolamine rotational profiles associated with the N9-C1-C4-O7 dihedral angle. For each profile the energy differences are referred to the minimum energy conformation obtained with the method represented by the curve itself.

Image of FIG. 3.
FIG. 3.

Ethanolamine rotational profiles associated with the H10-N9-C1-C4 dihedral angle. For each profile the energy differences are referred to the minimum energy conformation obtained with the method represented by the curve itself.

Image of FIG. 4.
FIG. 4.

Ethanolamine rotational profiles associated with the H8-O7-C4-C1 dihedral angle. For each profile the energy differences are referred to the minimum energy conformation obtained with the method represented by the curve itself.

Image of FIG. 5.
FIG. 5.

Dimethylacetamide rotational profiles associated with the C8-N7-C5-O6 dihedral angle. For each profile the energy differences are referred to the minimum energy conformation obtained with the method represented by the curve itself.

Tables

Generic image for table
Table I.

Ethanolamine rotational profiles (N9-C1-C4-O7, H10-N9-C1-C4 and H8-O7-C4-C1 dihedral angles): deviations of the ELMO and ELMO-Pert energy differences from the corresponding RHF . For each dihedral angle the energy differences are referred to the minimum energy conformation at the level (60° for N9-C1-C4-O7, 195° FOR H10-N9-C1-C4 and 315° for H8-O7-C4-C1). (All the energy values are expressed in kcal/mol.)

Generic image for table
Table II.

Dimethylacetamide rotational profile (C8-N7-C5-O6 dihedral angle): deviations of the ELMO and ELMO-Pert energy differences from the corresponding RHF . The energy differences are referred to the minimum energy conformation at the level (dihedral angle equal to 165°). (All the energy values are expressed in kcal/mol.)

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/content/aip/journal/jcp/129/5/10.1063/1.2961015
2008-08-01
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A Hylleraas functional based perturbative technique to relax the extremely localized molecular orbital wavefunction
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/5/10.1063/1.2961015
10.1063/1.2961015
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