Symmetry Group Methods for Molecular Systems
A special issue of Symmetry (ISSN 2073-8994).
Deadline for manuscript submissions: closed (31 August 2015) | Viewed by 5082
Special Issue Editor
Interests: quantum chemistry; finite groups and their algebras; symmetry adaptation; computational methods; effective Hamiltonian methods; irreducible tensorial sets
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Symmetry in chemistry ranges from the properties of atoms to the structure of molecules and the nature of chemical reactions. The theory of group representations is applied to the quantum mechanical treatment of electronic structure obtained from solution of the Schroedinger equation. It has two principle uses: on the one hand to identify states and wave functions and on the other to facilitate computations. Certain levels of symmetry have been included in DFT and ab initio programs. Approximation methods for determining molecular structure and analyzing chemical reactions also employ symmetry even when the structure is not precisely symmetrical. Semi empirical and effective Hamiltonian methods continue to be useful for understanding reaction pathways and structure function correlations and these profit from symmetry considerations.
Contributions are invited on all aspects of symmetry group methods as applied to molecular systems. Pure mathematical treatments that are applicable to chemical concepts are welcome. Possible themes include, but are not limited to:
- representation theory
- group algebras
- irreducible tensorial sets and the Wigner-Eckart theorem
- lie algebraic methods
- symmetric group Young-Yamanouchi basis
- symmetry adaptation
- effective Hamiltonian methods such as Pauling-Wheland Valence, Bond, Heisenberg, Hubbard, PPP, and Hueckel models, etc.
Prof. Dr. M. Lawrence Ellzey, Jr.
Guest Editor
Keywords
- representation theory
- group algebras
- Wigner-Eckart theorem
- lie algebraic methods
- symmetric group
- symmetry adaptation
- effective Hamiltonian methods
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