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| Format: | Artículo científico |
| Sprache: | en |
| Veröffentlicht: |
Sociedad Química de México
2005
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| Online-Zugang: | https://www.redalyc.org/articulo.oa?id=47549208 |
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| _version_ | 1866815545100206080 |
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| author | Wagner B. de Almeida |
| author_facet | Wagner B. de Almeida |
| contents | An Investigation of the Dispersion Forces in Weakly Bound Complexes Using Quantum Chemical and Multipole Expansion Methods Wagner B. de Almeida Multidisciplinaria (Ciencias Naturales y Exactas) dimers ab initio dispersion forces multipole expansion electron correlation In this article the role of dispersion forces for the stabilization of weakly bound molecular dimersis investigated using quantum mechanical ab initio methods and the Long-Range Multipole Expansionapproach. The effect of the electron correlation on the molecular structure and binding energy isassessed. Attention is paid to the determination of the electrostatic and dispersion energies throughthe ab initio calculated electric dipole and quadrupole moments and dipole polarizabilities. Thecalculation of the dispersion coefficients C6, C8 and C10 for the interaction of axial symmetricmonomers is discussed. 2005 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47549208 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.2 Vol.49 |
| format | Artículo científico |
| id | redalyc_47549208 |
| language | en |
| publishDate | 2005 |
| publisher | Sociedad Química de México |
| spellingShingle | An Investigation of the Dispersion Forces in Weakly Bound Complexes Using Quantum Chemical and Multipole Expansion Methods Wagner B. de Almeida Multidisciplinaria (Ciencias Naturales y Exactas) dimers ab initio dispersion forces multipole expansion electron correlation An Investigation of the Dispersion Forces in Weakly Bound Complexes Using Quantum Chemical and Multipole Expansion Methods Wagner B. de Almeida Multidisciplinaria (Ciencias Naturales y Exactas) dimers ab initio dispersion forces multipole expansion electron correlation In this article the role of dispersion forces for the stabilization of weakly bound molecular dimersis investigated using quantum mechanical ab initio methods and the Long-Range Multipole Expansionapproach. The effect of the electron correlation on the molecular structure and binding energy isassessed. Attention is paid to the determination of the electrostatic and dispersion energies throughthe ab initio calculated electric dipole and quadrupole moments and dipole polarizabilities. Thecalculation of the dispersion coefficients C6, C8 and C10 for the interaction of axial symmetricmonomers is discussed. 2005 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47549208 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.2 Vol.49 |
| title | An Investigation of the Dispersion Forces in Weakly Bound Complexes Using Quantum Chemical and Multipole Expansion Methods |
| topic | Multidisciplinaria (Ciencias Naturales y Exactas) dimers ab initio dispersion forces multipole expansion electron correlation |
| url | https://www.redalyc.org/articulo.oa?id=47549208 |