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Analysis of bonding properties in molecular ground and excited states by a Cohen-type bond order

Dick, Bernhard and Freund, Hans Joachim (1983) Analysis of bonding properties in molecular ground and excited states by a Cohen-type bond order. International Journal of Quantum Chemistry 24 (6), pp. 747-765.

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Abstract

A Cohen-type bond-order (I. Cohen, 1972) anal. in terms of orthogonalized at. basis functions is given, which can be used to analyze neglect-of-differential-overlap wave functions of large org. and organometallic mols. For small mols., the results from this method agreed with the results obtained with the same anal. based on ab-initio STO-3G wave functions. For large planar arom. systems, these ...

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Item type:Article
Date:1983
Additional Information (public):CAN 100:26252 65-5 General Physical Chemistry 10170-69-1 Role: PRP (Properties) (Cohen bond orders and Wiberg indexes of, in ground and excited states, CNDO-CI wave functions in calcns. of); 71-43-2; 85-01-8; 91-20-3; 91-22-5; 91-64-5; 92-82-0; 110-86-1; 119-65-3; 120-12-7; 260-94-6; 275-51-4 Role: PRP (Properties) (Cohen bond orders of, CNDO/2 calcns. of); 50-00-0; 67-56-1; 74-84-0; 74-85-1; 74-86-2; 74-89-5; 74-90-8; 86-73-7; 115-07-1; 124-38-9; 302-01-2; 630-08-0; 2053-29-4; 3618-05-1; 7664-39-3; 7727-37-9 Role: PRP (Properties) (bond orders and electron configuration of, wave functions in calcn. of)
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick
Identification Number:
ValueType
1984:26252Other
10.1002/qua.560240616DOI
Keywords:Aromatic compounds, Role: PRP (Properties) (Cohen bond orders of, CNDO/2 calcns. of); Bond order (Cohen, calcn. of, of mol. in ground and excited states, wave function in); Atomic orbital (in Cohen-bond-order calcn. for mol. in ground and excited states); Bond energy (of mol., Cohen bond orders in relation to); Molecular orbital (AVE, in Cohen-bond-order calcn. for mol. in ground and excited states); Molecular orbital (CNDO/2, in Cohen-bond-order calcn. for mol. in ground and excited states); Wave function (MC, in Cohen-bond-order calcn. for mol. in ground and excited states); Bond order (Wiberg index, calcn. of, of mol. in ground and excited state, wave functions in); excited mol Cohen bond order; wave function bond order mol; CNDO bond order mol; MO bond order mol; AO bond order mol; energy bond order mol; electron configuration mol wave function; Wiberg index mol wave function
Dewey Decimal Classification:500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:No
Item ID:5506
Owner only: item control page

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