Atomic Fukui indexes from the topological theory of atoms in molecules applied to Hartree-Fock and correlated electron densities

1993 ◽  
Vol 97 (42) ◽  
pp. 10948-10951 ◽  
Author(s):  
Jerzy Cioslowski ◽  
Martin Martinov ◽  
Stacey T. Mixon
Keyword(s):  
Atoms In Molecules ◽  
Electron Densities ◽  
Topological Theory ◽  
Hartree Fock ◽  
Correlated Electron

VALTOPO: a program for the determination of atomic and molecular properties from experimental electron densities

2005 ◽  
Vol 38 (1) ◽  
pp. 232-236 ◽  
Author(s):  
Riccardo Bianchi ◽  
Alessandra Forni
Keyword(s):  
Quantum Theory ◽  
Diffraction Data ◽  
Molecular Properties ◽  
Atoms In Molecules ◽  
X Ray Diffraction ◽  
Electron Densities ◽  
X Ray ◽  
Electrostatic Properties ◽  
Multipole Refinement

VALTOPOis a program for the multipole refinement of accurate X-ray diffraction data and for the determination of electrostatic properties. It is a new version ofVALRAY, including the quantum theory of atoms in molecules analysis as implemented in theTOPOND98program. Two test structures, L-alanine and the complex of (E)-1,2-bis(4-pyridyl)ethylene with 1,4-diiodotetrafluorobenzene, have been analysed in order to illustrate some of the potentialities of the program.

Distributed polarizabilities using the topological theory of atoms in molecules

1995 ◽  
Author(s):  
János G. Ángyán ◽  
Georg Jansen ◽  
Michel Loos ◽  
Christof Hättig ◽  
Bernd A. Hess
Keyword(s):  
Atoms In Molecules ◽  
Topological Theory

Distributed polarizabilities using the topological theory of atoms in molecules

1994 ◽  
Vol 219 (3-4) ◽  
pp. 267-273 ◽  
Author(s):  
János G. Ángyán ◽  
Georg Jansen ◽  
Michel Loss ◽  
Christof Hättig ◽  
Bernd A. Heß
Keyword(s):  
Atoms In Molecules ◽  
Topological Theory

Topologically partitioned dynamic polarizabilities using the theory of atoms in molecules

1996 ◽  
Vol 74 (6) ◽  
pp. 976-987 ◽  
Author(s):  
Christof Hättig ◽  
Bernd A. Hebβ ◽  
Georg Jansen ◽  
János G. Ángyán
Keyword(s):  
Atomic Charge ◽  
Atoms In Molecules ◽  
Basis Set ◽  
Dynamic Polarizability ◽  
Hartree Fock ◽  
Molecular Charge ◽  
Dynamic Charge ◽  
Atomic Polarizability ◽  
Dynamic Polarizabilities ◽  
Dipole Polarizabilities

Frequency-dependent distributed polarizabilities have been determined from time-dependent Hartree–Fock calculations, using the partitioning of the molecular space suggested by Bader's topological theory of atoms in molecules. The basis set dependence of the distributed dynamic polarizabilities is analyzed in terms of the first few Cauchy moments, for the carbon monoxide, water, cyanogen, urea and benzene molecules. Two alternative relocalization schemes have been considered in order to reduce the number of distributed dynamic polarizability parameters. The first one, closely related to the atomic polarizability model of Bader, leads to atomic charge–dipole and dipole–dipole polarizabilities, describing the response of the molecular charge distribution to a uniform external field, in terms of atomic charges and dipoles. The second scheme, similar to that suggested by Stone, retains the fully distributed description of the dynamic charge-flow polarizabilities, while all two-center dipole–dipole and charge–dipole contributions are condensed in one-center dynamic dipole–dipole polarizabilities. Key words: Bader-partitioning, distributed dynamic polarizabilities, Cauchy-moments, benzene, polarizability of; urea, polarizability of.

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