Decomposition of molecular properties
| Autor: | Ignat Harczuk, Olav Vahtras, Hans Ågren |
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| Rok vydání: | 2019 |
| Předmět: |
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Molecular Work (thermodynamics) General Physics and Astronomy 02 engineering and technology 010402 general chemistry 01 natural sciences Molecular physics Physical Phenomena symbols.namesake Physics::Atomic and Molecular Clusters Decomposition (computer science) Theoretical chemistry Molecule Physics::Atomic Physics Physical and Theoretical Chemistry Rayleigh scattering Quantum Quantum chemical Physics 021001 nanoscience & nanotechnology 0104 chemical sciences Models Chemical symbols Nanoparticles Quantum Theory Collagen 0210 nano-technology Dispersion (chemistry) |
| Zdroj: | Physical chemistry chemical physics : PCCP. 21(5) |
| ISSN: | 1463-9084 |
| Popis: | We review recent work on property decomposition techniques using quantum chemical methods and discuss some topical applications in terms of quantum mechanics-molecular mechanics calculations and the constructing of properties of large molecules and clusters. Starting out from the so-called LoProp decomposition scheme [Gagliardi et al., J. Chem. Phys., 2004, 121, 4994] for extracting atomic and inter-atomic contributions to molecular properties we show how this method can be generalized to localized frequency-dependent polarizabilities, to localized hyperpolarizabilities and to localized dispersion coefficients. Some applications of the generalized decomposition technique are reviewed - calculations of frequency-dependent polarizabilities, Rayleigh scattering of large clusters, and calculations of hyperpolarizabilities of proteins. |
| Databáze: | OpenAIRE |
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