Hyperpolarizabilities of extended molecular mechanical systems
| Autor: | Hans Ågren, Olav Vahtras, Ignat Harczuk |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Physics
Basis (linear algebra) General Physics and Astronomy Hyperpolarizability 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Atomic units 0104 chemical sciences Mechanical system Dipole Transformation (function) Quantum mechanics Physics::Atomic and Molecular Clusters Theoretical chemistry Density functional theory Physics::Atomic Physics Statistical physics Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | Physical Chemistry Chemical Physics. 18:8710-8722 |
| ISSN: | 1463-9084 1463-9076 |
| Popis: | We propose and evaluate algorithms for the calculation of molecular polarizabilities and hyperpolarizabilities of extended chemical systems. These algorithms are generalizations of the Silberstein-Applequist procedure involving interacting induced classical dipoles through the localized polarizabilities and hyperpolarizabilities. The models are evaluated in terms of interacting molecular units as well as interacting atomic units that result from the atomic decomposition scheme known as the LoProp transformation. We introduce a generalized LoProp scheme which applies to hyperpolarizabilities as well as to polarizabilities. The accuracy of the second-order Applequist method is tested for the first hyperpolarizability for the TIP3P water model using both Hartree-Fock and density functional theory evaluated with different basis sets. Possible applications and ramifications of the scheme are discussed. |
| Databáze: | OpenAIRE |
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