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Influence of intermolecular interactions on multipole-refined electron densities
Uppsala University.
Uppsala University.
Uppsala University.
Uppsala University.
1999 (English)In: ACTA CRYSTALLOGRAPHICA SECTION A, Vol. 55, 30-47 p.Other (Other scientific)
Abstract [en]

This work examines the effect of intermolecular interactions on molecular properties derived from simulated X-ray diffraction data. Model X-ray data are computed from a superposition of ab initio molecular electron densities in the crystal, as well as fr

Place, publisher, year, pages
MUNKSGAARD INT PUBL LTD , 1999. Vol. 55, 30-47 p.
Keyword [en]
QUADRUPOLE COUPLING-CONSTANTS; PERIODIC HARTREE-FOCK; DYNAMIC STRUCTURE FACTORS; AB-INITIO CALCULATIONS; OXALIC-ACID DIHYDRATE; RAY-DIFFRACTION DATA; FIELD GRADIENTS; NEUTRON-DIFFRACTION; LIQUID WATER; MOLECULAR-CRYSTALS
Identifiers
URN: urn:nbn:se:uu:diva-84896OAI: oai:DiVA.org:uu-84896DiVA: diva2:112804
Note
Addresses: Spackman MA, Univ New England, Div Chem, Armidale, NSW 2351, Australia. Univ New England, Div Chem, Armidale, NSW 2351, Australia. Univ Uppsala, Inst Chem, S-75121 Uppsala, Sweden.Available from: 2008-10-17 Created: 2008-10-17

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