Abstract
Abstract The electron projection function P ( x , z ) = ∫ ρ( x , y , z ) dy is used to evaluate charge transfer and covalency in two series of molecules, LiX and CH 3 X (X = Li, BeH, BH 2 , CH 3 , NH 2 , OH, and F), with wavefunctions derived from STO‐3G, 4‐31G, and, in some cases, 6‐31* ab initio calculations. The precision of the method and comparison with Mulliken populations analysis are described. Particular attention is given to CH 3 Li which by our criteria is wholly ionic.
Keywords
Wave functionMoleculeAb initioComputational chemistryMulliken population analysisChemistryIonic bondingElectronSeries (stratigraphy)Charge (physics)Projection (relational algebra)Ab initio quantum chemistry methodsAtomic physicsMolecular physicsCrystallographyPhysical chemistryIonPhysicsMathematicsQuantum mechanicsAlgorithmOrganic chemistry
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Publication Info
- Year
- 1980
- Type
- article
- Volume
- 1
- Issue
- 1
- Pages
- 81-87
- Citations
- 85
- Access
- Closed
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Cite This
John B. Collins,
Andrew Streitwieser
(1980).
Integrated spatial electron populations in molecules: Application to simple molecules.
Journal of Computational Chemistry
, 1
(1)
, 81-87.
https://doi.org/10.1002/jcc.540010111
Identifiers
- DOI
- 10.1002/jcc.540010111