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Ab initio electron propagator methods: Applications to nucleic acids fragments and metallophthalocyanines

✍ Scribed by Viatcheslav G. Zakrzewski; Olga Dolgounitcheva; Alexander V. Zakjevskii; J. V. Ortiz

Book ID
104577009
Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
519 KB
Volume
110
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Electron propagator methods provide accurate and efficient determinations of electron binding energies and retain many interpretive advantages through their generation of associated Dyson orbitals. Methods that are based on the diagonal self‐energy approximation have been applied to nucleic acid fragments such as nucleotides and dinucleotides. These calculations can be made more feasible for larger systems through the introduction of quasiparticle virtual orbitals. Nondiagonal, renormalized self‐energies are needed for systems where correlation final states with low‐pole strengths are present. Applications to zinc phthalocyanine illustrate such capabilities. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010

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