Molecular electrostatic potential of the metaphosphate ion
To characterize an electric field created by polyatomic systems, molecules, or ions, the concept of molecular electrostatic potential (MESP) is widely used. In this communication the authors study the spatial distribution of the MESP of the metaphosphate ion. The density matrix of PO/sub 3//sup -/ was calculated by the CNDO/2 approximation and the potential was constructed without preliminary orthogonalization of the AO basis. On calculation of the electronic structure of the metaphosphate ion they used basis sets which included the oxygen 2s and 2p AO (the sp basis) or the phosphorus 3s, 3p, and 3d AO (the spd basis). Calculations using two basis sets allow the evaluation of the effect of the vacant 3d orbitals on the spatial distribution of the MESP of PO/sub 3//sup -/, and this in its turn is related to the direction of possible addition of electrophilic to nucleophilic particles.
- Research Organization:
- L. V. Pisarzhevskii Institute of Physical Chemistry, Kiev (USSR)
- OSTI ID:
- 7005080
- Journal Information:
- Dokl. Phys. Chem. (Engl. Transl.); (United States), Journal Name: Dokl. Phys. Chem. (Engl. Transl.); (United States) Vol. 294:1-3; ISSN DKPCA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
400201* -- Chemical & Physicochemical Properties
657002 -- Theoretical & Mathematical Physics-- Classical & Quantum Mechanics
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ATOMIC MODELS
BINDING ENERGY
CHARGE DISTRIBUTION
CHEMICAL REACTIONS
DENSITY MATRIX
EFFECTIVE CHARGE
ELECTRON DENSITY
ELECTRONIC STRUCTURE
ELECTROSTATICS
ELEMENTS
ENERGY
HYDROGEN TRANSFER
MATHEMATICAL MODELS
MATRICES
MECHANICS
NONMETALS
OXYGEN
OXYGEN COMPOUNDS
PHOSPHATES
PHOSPHORUS
PHOSPHORUS COMPOUNDS
PHOSPHORYLATION
POTENTIALS
QUANTUM MECHANICS
VALENCE