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Author(s)
     Eugene S. Kadantsev, Hartmut L. Schmider
Title
     Analysis of chemical bonding in electronic excited states using parity function
Publication Name
     International Journal of Quantum Chemistry
Publication Type
     Journal
Publisher
     Wiley
Place
     
Editor(s)
     
Number
     
School
     
Volume
     
Chapter
     
Pages
     
Other Publication Information
      Early View (Articles online in advance of print)
Publication Year
     2007
Abstract
     The parity function (Schmider, J Chem Phys 1996, 105, 11134) is a projection of the spin-traced one-particle density matrix, which is strongly influenced by chemical bonding and its type. In this article, we apply the Parity Function to analyze chemical bonding in the electronic excited states of some small molecules, computed with the time-dependent density functional theory. The calculations were carried out within the standard linear combination of atomic orbitals framework. We found that the changes in the parity function upon the excitation can be interpreted in terms of chemically relevant concepts such as bond breaking. We hope that the parity function will become a useful tool for understanding electronic excited states.
Keywords
     electronic distributions excited states density matrix covalent bond TDDFT
Website
     http://www3.interscience.wiley.com/cgi-bin/fulltext/114276621/HTMLSTART
Paper Status
     Published
DOI / Publication ID
     



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