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A quantitative measure of bond polarity from the electron localization function and the theory of atoms in molecules

✍ Scribed by Stephan Raub; Georg Jansen


Publisher
Springer
Year
2001
Tongue
English
Weight
256 KB
Volume
106
Category
Article
ISSN
1432-2234

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## Abstract A recent method proposed to compute two‐electron integrals over arbitrary regions of space [Martín Pendás, 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 second‐order reduced density matrix o