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- aggregation classification "A1".
- aggregation creator B412645.
- aggregation creator B412646.
- aggregation creator person.
- aggregation creator person.
- aggregation creator person.
- aggregation creator person.
- aggregation date "2010".
- aggregation format "application/pdf".
- aggregation hasFormat 701157.bibtex.
- aggregation hasFormat 701157.csv.
- aggregation hasFormat 701157.dc.
- aggregation hasFormat 701157.didl.
- aggregation hasFormat 701157.doc.
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- aggregation hasFormat 701157.yaml.
- aggregation isPartOf urn:issn:0021-9606.
- aggregation language "eng".
- aggregation rights "I have transferred the copyright for this publication to the publisher".
- aggregation subject "Physics and Astronomy".
- aggregation title "Chemical verification of variational second-order density matrix based potential energy surfaces for the N-2 isoelectronic series".
- aggregation abstract "A variational optimization of the second-order density matrix under the P-, Q-, and G-conditions was carried out for a set of diatomic 14-electron molecules, including N-2, O-2(2+), NO+, CO, and CN-. The dissociation of these molecules is studied by analyzing several chemical properties (dipole moments, population analysis, and bond indices) up to the dissociation limit (10 and 20 A degrees). Serious chemical flaws are observed for the heteronuclear diatomics in the dissociation limit. A careful examination of the chemical properties reveals that the origin of the dissociation problem lies in the flawed description of fractionally occupied species under the P-, Q-, and G-conditions. A novel constraint is introduced that imposes the correct dissociation and enforces size consistency. The effect of this constraint is illustrated with calculations on NO+, CO, CN-, N-2, and O-2(2+).".
- aggregation authorList BK731169.
- aggregation issue "11".
- aggregation volume "132".
- aggregation aggregates 4133942.
- aggregation aggregates 4133943.
- aggregation isDescribedBy 701157.
- aggregation similarTo 1.3354910.
- aggregation similarTo LU-701157.