A Snapshot of Molecular Electronic Structure Theory and its Applications

Erkki J Brändas • Rodney J Bartlett

Inbunden

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312 sidor
2025

A Snapshot of Molecular Electronic Structure Theory and its Applications, Volume 92 in the Advances in Quantum Chemistry series, highlights new advances in the field, with this new volume presenting interesting chapters on topics such as Polynomial expression of variable precision of molecular integrals for orbital exponents and atomic distances over STO, A first step towards the development of exchange-correlation functionals from X-ray diffraction data, Quantum Mechanical Insights into the Properties of Graphene-like Zinc Oxide (g-ZnO), Theoretical study of structural aspects and interactions between Ederavone and Cucurbit(7)uril, Time dependent potential models for atomic spectroscopy in atmospheric plasmas, and much more.

Additional chapters cover Anionic resonances of Mg and Ca from an electron propagator based on a multiconfigurational reference state and a complex absorbing potential, Massively Lockstep-Parallel Algorithms for Full-Isomerspace Geometry Optimization, A Comprehensive Investigation of the Dirac-like Equation. A case study hydrogen-like atomic and molecular systems, Many-Body Expansion of systems from Hydrogen bonded systems to Light Nuclear Systems, and more.

Provides the authority and expertise of leading contributors from an international board of authors
Presents the latest release in the Advances in Quantum Chemistry series
Updated release includes the latest information on this timely topic

Författare: Erkki J Brändas, Rodney J Bartlett
Format: Inbunden
ISBN: 9780443415821
Språk: Engelska
Antal sidor: 312
Utgivningsdatum: 2025-10-01
Förlag: Elsevier Science