An approximate quantal treatment to obtain the energy levels of tetra-atomic X ⋯ I2 ⋯ Y van der Waals clusters (X,Y = He,Ne)
| Autor: | Alberto García-Vela, Pablo Villarreal, Gerardo Delgado-Barrio |
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| Přispěvatelé: | Comisión Interministerial de Ciencia y Tecnología, CICYT (España), Fundación Caja Madrid |
| Rok vydání: | 1990 |
| Předmět: |
Chemistry
Triatomic molecule Van der Waals molecule General Physics and Astronomy Electron Configuration interaction Diatomic molecule symbols.namesake Physics::Atomic and Molecular Clusters symbols Molecular orbital Physical and Theoretical Chemistry Atomic physics van der Waals force Hamiltonian (quantum mechanics) |
| Zdroj: | Digital.CSIC. Repositorio Institucional del CSIC instname |
| Popis: | 12 pags., 9 figs., 6 tabs. The structure of tetra-atomic X ⋯ I2 ⋯ Y van der Waals (vdW) clusters, where X,Y = He,Ne, is studied using an approximate quantal treatment. In this model the above complexes are treated as like diatomic molecules with the rare-gas atoms playing the role of electrons in conventional diatomics. Then a H2-like molecular-orbital formalism is applied, choosing the discrete states of triatomic systems I2 · X(Y) as molecular orbitals. Calculations at fixed configurations as well as including vdW bending motions restricted to the plane perpendicular to the I2 axis have been carried out for the sake of comparison with previous results. Finally, the restrictions are relaxed and the vdW bending motions are incorporated in a full way within the framework of a configuration interaction. The structure of these clusters is also studied through the probability density function. © 1990 American Institute of Physics. to Cajamadrid, Spain for a Research Grant. This work was supported by Comision Interministerial Cientlfica y Tecnica under Grant No. P80272. |
| Databáze: | OpenAIRE |
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