Investigate computational schemes for the third order electrical susceptibility and analyze the effects on hyperpolarizability of MMONS molecules due to crystallization.
| Autor: | Chi-Ho Chang, 張吉和 |
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| Rok vydání: | 2004 |
| Druh dokumentu: | 學位論文 ; thesis |
| Popis: | 94 The optical calculation within our research group nowadays just presents the optical properties of the entire material, it can not tell the individual contribution from each energy bands; but by modifying the calculating program, we can easily perform the band-resolved optical spectra. It is often believed that the second order susceptibility of a molecular crystal can be directly expressed in terms of the hyperpolarisibility of it constituent molecules, by using first principle calculation to study the effect of molecular crystallization, we will see that this is not always true; and discussing the results. Finally, through the derivation of third order susceptibility, we hope to understand and establish the correspondence of formulation and program code; this will be useful for the future research and code development in our research group. |
| Databáze: | Networked Digital Library of Theses & Dissertations |
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