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Luis Luis, Josep Maria
Duran i Portas, Miquel Champagne, Benoît Kirtman, Bernard |
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| 2000 | |
| An analytical set of field-induced coordinates is defined and is used to show that the vibrational degrees of freedom required to completely describe nuclear relaxation polarizabilities and hyperpolarizabilities is reduced from 3N-6 to a relatively small number. As this number does not depend upon the size of the molecule, the process provides computational advantages. A method is provided to separate anharmonic contributions from harmonic contributions as well as effective mechanical from electrical anharmonicity. The procedures are illustrated by Hartree-Fock calculations, indicating that anharmonicity can be very important | |
| application/pdf | |
| Luis, J.M., Duran, M., Champagne, B., i Kirtman, B. (2000). Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates. Journal of Chemical Physics, 113 (13), 5203-5213. Recuperat 8 febrer 2011,a http://link.aip.org/link/JCPSA6/v113/i13/p5203/s1 | |
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0021-9606 (versió paper) 1089-7690 (versió electrònica) |
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| http://hdl.handle.net/10256/3226 | |
| eng | |
| American Institute of Physics | |
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Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1290022 Articles publicats (D-Q) |
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| © Journal of Chemical Physics, 2000, vol. 113, núm. 13, p. 5203-5213 | |
| Tots els drets reservats | |
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Aproximació, Teoria de l’
Dinà mica molecular Enllaços quÃmics Estructura molecular Molècules Transformacions (Matemà tica) Polarització (Electricitat) Approximation theory Chemical bonds Molecular structure Molecular dynamics Molecules Polarization (Electricity) Transformations (Mathematics) |
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| Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates | |
| info:eu-repo/semantics/article | |
| DUGiDocs |
