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Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals
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10.1063/1.2912041
/content/aip/journal/jcp/128/18/10.1063/1.2912041
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/18/10.1063/1.2912041

Figures

Image of FIG. 1.
FIG. 1.

A simple system of two subsystems.

Image of FIG. 2.
FIG. 2.

Significant COVPs in borane complexes calculated at the level. Isovalue surface of Occupied orbitals are represented with saturated colors. Faint colors represent complementary virtual orbitals. D stands for CO in -CO and for in -.

Image of FIG. 3.
FIG. 3.

Significant COVPs in metal-carbonyl complexes calculated at the level. Isovalue surface of Occupied orbitals are represented with saturated colors. Faint colors represent complementary virtual orbitals.

Image of FIG. 4.
FIG. 4.

Complex of isocyanuric acid and melamine (complex 1).

Image of FIG. 5.
FIG. 5.

Significant COVPs in complexes of isocyanuric acid (ICA) and melamine (MA) calculated at the level. Isovalue surface of Occupied orbtials are represented with saturated colors. Faint colors represent complementary virtual orbitals.

Tables

Generic image for table
Table I.

B3LYP ALMO CTA and EDA results for borane complexes. Geometry is optimized at level. Basis sets used for ALMO analysis are (1) 6-31G, (2) , (3) , (4) , and (5) . All terms are BSSE corrected.

Generic image for table
Table II.

Dapprich–Frenking CDA for borane complexes. Geometry is optimized at level. Basis sets used for CDA analysis are (1) 6-31G, (2) , (3) , (4) , and (5) . All terms are in and are not BSSE corrected.

Generic image for table
Table III.

ALMO CTA and EDA results for carbonyl complexes. Geometry optimization and decomposition analysis are performed at level. All terms are BSSE corrected.

Generic image for table
Table IV.

ALMO CTA and EDA results for complexes of isocyanuric acid (ICA) with melamine (MA). Geometry optimization and decomposition analysis are performed at level. All terms are BSSE corrected.

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/content/aip/journal/jcp/128/18/10.1063/1.2912041
2008-05-14
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/18/10.1063/1.2912041
10.1063/1.2912041
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