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Concurrent Symmetries: The Interplay Between Local and Global Molecular Symmetries

✍ Scribed by Dr. Jorge Echeverría; Abel Carreras; Dr. David Casanova; Dr. Pere Alemany; Prof. Dr. Santiago Alvarez

Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
422 KB
Volume
17
Category
Article
ISSN
0947-6539

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✦ Synopsis

Abstract

We analyze in this article the degree to which different groups of atoms retain local symmetries when assembled in a molecule. This study is carried out by applying continuous symmetry measures to several families of mixed sandwiches, a variety of piano‐stool molecules, and several organic groups. An analysis of the local symmetry of the electron density shows that, sandwiched between two regions of different symmetry that correspond to the ligand sets, its symmetry is cylindrical at the central metal atom.

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Study of localized molecular orbitals using group theory methods and its approach to the many-electron correlation problem. IV. The symmetry-adaptation of many-center integrals and hamiltonian matrix elements in MCSCF calculations
✍ Taijin Zhou; Aimin Liu 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 682 KB

Group theoretic methods are presented for the transformations of integrals and the evaluation of matrix elements encountered in multiconfigurational self-consistent field (MCSCF) and configuration interaction (CI) calculations. The method has the advantages of needing only to deal with a symmetry un