Contribution to chem

By Kate Bandoo, Publishing Assistant.

Contribution to chem

AOMix generates total, partial, and overlap population density-of-states DOS plots these are available in line-plot and continuous-plot representations, see Figures 12and 3. A very important part of quantum chemical research is to interpret the results in terms of qualitative concepts.

This software was developed to help in the analysis of the nature of the chemical bonding in molecular systems and to monitor changes in the electron density distribution upon the electron excitation. What do we know about the nature of the corresponding excited state?

AOMix helps to answer these questions. AOMix calculates the Wiberg bond order indices between molecular fragments calculated in the canonical orbital basis: AOMix output files also contain: Lowdin and Mulliken alpha-spin electron populations, Lowdin and Mulliken beta-spin electron populations, Lowdin and Mulliken gross electron populations, Lowdin and Mulliken spin densities, for spin-unrestricted calculations the overlap matrix between beta-spin molecular orbitals and alpha-spin molecular orbitals the so-called mutual overlap matrix.

Here is one of the AOMix output files. In this example, fragments are defined by automatically by the program each atom is a fragment. The first file with the atomic attributes allows easy visualization of the calculated atom-based properties: Atomic valence indices in the anthracene molecule C14H10 The second file with the PseudoBond attributes allows easy visualization of the calculated two-center properties: Lowdin and Wiberg bond orders, Mayer bond orders and its components.

The following procedures for the electron population analysis are available in the AOMix package:10th Chem/Petrochem & Refinery Shutdowns & Turnarounds - marcus evans north american conferences, strategic business conferences and corporate marketing events.

x John A. Gladysz is a Distinguished Professor of Chemistry at Texas A&M University, where he holds the Dow Chair in Chemical Invention. He began his academic career at the University of California, Los Angeles and has also held appointments at the University of Utah and Universität Erlangen-Nürnberg.

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Contribution to chem

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Contribution to chem

Read the latest articles of Journal of Organometallic Chemistry at, Elsevier’s leading platform of peer-reviewed scholarly literature.

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