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A minimal basis bond-orbital investigation of the linear water dimer
- Source :
- Molecular Physics. 56:1249-1269
- Publication Year :
- 1985
- Publisher :
- Informa UK Limited, 1985.
-
Abstract
- The perturbative configuration interaction approach based on non-orthogonal bond-orbitals previously used for dealing with rotational barriers is applied to the study of the hydrogen bonding in the linear water dimer. First and second-order interaction energies are obtained in terms of static and transition charge distributions fully accounting for intermolecular overlap. Neglecting electron correlation, the second-order calculations include all single excitations from bonding to antibonding orbitals accounting for induction including exchange and giving results close to the corresponding supermolecular SCF-MOs in the same basis. Ab initio calculations using different gaussian minimal bases show that Clementi's GTO basis MEDIUM is the most suitable for describing molecular interactions. Detailed component analysis of the energy up to second order is possible and reveals the main features of the intermolecular hydrogen bonding occurring between the water molecules.
- Subjects :
- Water dimer
Electronic correlation
Chemistry
Hydrogen bond
Gaussian orbital
Intermolecular force
Biophysics
Configuration interaction
Condensed Matter Physics
Antibonding molecular orbital
Molecular physics
Ab initio quantum chemistry methods
Physical and Theoretical Chemistry
Atomic physics
Molecular Biology
Subjects
Details
- ISSN :
- 13623028 and 00268976
- Volume :
- 56
- Database :
- OpenAIRE
- Journal :
- Molecular Physics
- Accession number :
- edsair.doi.dedup.....688390ff6815911910597c9264812fa3