Download Electron Density and Chemical Bonding II: Theoretical Charge by Tibor Koritsanszky, Anatoliy Volkov (auth.), Dietmar Stalke PDF

By Tibor Koritsanszky, Anatoliy Volkov (auth.), Dietmar Stalke (eds.)

T. Koritsanszky, A. Volkov, M. Chodkiewicz: New instructions in Pseudoatom-Based X-Ray cost Density Analysis.-

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B. Engels, Th. C. Schmidt, C. Gatti, T. Schirmeister, R.F. Fink: tough difficulties accountable Density selection: Polar Bonds and effect of the Environment.-

S. Fux, M. Reiher: Electron Density in Quantum Theory.-

K. Meindl, J.Henn: Residual Density Analysis.-

C. Gatti: The resource functionality Descriptor as a device to Extract Chemical details from Theoretical and Experimental Electron Densities.

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References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 32 34 35 37 37 38 40 41 42 43 1 Introduction Intermolecular forces are of great interest in chemistry and physics. The classical electrostatic interaction energy between two species can be expanded in a multipole series. Its most important term (for neutral species) is the dipole moment [1]. The dipole of a system is of fundamental and continuing interest.

1 Dipole-Moment Enhancements from Simple Theoretical Cluster Calculations . . . 2 Theoretical Estimate of Dipole-Moment Enhancements with Cluster Charges and Dipoles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5 Dipole-Moment Enhancements by Combining Theory and Experiment . . . . . . . . . . 1 Molecular Dipole Moments and Their Enhancement in the Solid State from Experimental Multipole Refinement and Invariom Refinement .

In order to answer this question twenty-two molecules exhibiting a dipole moment were chosen (see Table 2 for details). They can be considered representative of organic chemistry with some relevance to biological systems. g. zwitterionic compounds are not part of it. For the amino acids, which are zwitterionic in the solid state, multipole projections of the isolated-molecular dipole moments are given in Sect. 1. Geometries of the test-set molecules were optimized with tight convergence criteria in the program GAUSSIAN [44] followed by a frequency calculation to make sure the global minimum was reached.

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