The electron projection function P(r, z ) = S p b , y, Z) dy is used to evaluate charge transfer and covalency in two series of molecules, LiX and CH3X (X = Li, BeH, BH2, CH3, NH2, OH, and F), with wavefunctions derived from STO-3G, 4-31G, and, in some cases, 6-31\* ab initio calculations. The preci
Integrated Spatial Electron Populations in Molecules: The Electron Projection Function
β Scribed by Andrew Streitwieser, John B. Collins, John M. McKelvey, David Grier, John Sender and A. Glenn Toczko
- Book ID
- 123655870
- Publisher
- National Academy of Sciences
- Year
- 1979
- Tongue
- English
- Weight
- 877 KB
- Volume
- 76
- Category
- Article
- ISSN
- 0027-8424
- DOI
- 10.2307/69797
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
It is often desirable to expand a quantum state in terms of a non-orthogonal basis set. Hem WC USC projection operators to obtain rigorous formulas for the tota/pro/ected prohabdity ofthe quantum state on each basis state. The derivation of the general expression for N basis states is outlmed and a
## Abstract A recent method proposed to compute twoβelectron integrals over arbitrary regions of space [MartΓn PendΓ‘s, A. et al., J Chem Phys 2004, 120, 4581] is extended to deal with correlated wave functions. To that end, we use a monadic factorization of the secondβorder reduced density matrix o