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- aggregation classification "C3".
- aggregation creator B48224.
- aggregation creator B48225.
- aggregation creator person.
- aggregation creator person.
- aggregation creator person.
- aggregation creator person.
- aggregation date "2009".
- aggregation hasFormat 719033.bibtex.
- aggregation hasFormat 719033.csv.
- aggregation hasFormat 719033.dc.
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- aggregation hasFormat 719033.doc.
- aggregation hasFormat 719033.json.
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- aggregation language "eng".
- aggregation publisher "".
- aggregation rights "I don't know the status of the copyright for this publication".
- aggregation subject "Chemistry".
- aggregation title "Chemical implications of variational second-order density matrix theory: study of diatomic molecules along the potential energy curve".
- aggregation abstract "A semi-definite program was developed for variational optimization of the second-order density matrix (DM2). It includes the usual two-index N-representability conditions (the P-, Q- and G-condition), as well as conditions on spin. The variational DM2 method is evaluated by calculating the dissociation process of a series of 14-electron diatomic molecules, including N2, O22+, NO+, CN- and CO. This research focuses on the chemical properties of the optimized DM2. Does this method give a consistent picture of a system's chemical properties? The presented results bring serious chemical flaws to the attention. Heteronuclear diatomics such as NO+ and CN- dissociate into fractionally charged atoms, yielding dramatically incorrect energies, dipole moments and atomic populations. This problem is not solved, however, by adding the more stringent conditions known as T1 and T2. A novel constraint is presented which imposes the correct dissociation and enforces size-consistency with little additional computational effort.".
- aggregation authorList BK122633.
- aggregation isDescribedBy 719033.
- aggregation similarTo LU-719033.