A theoretical study of the photoelectron and phosphorescence spectroscopy of 2-fluoronaphthalene
| Autor: | Jui-Yang Huang, 黃瑞陽 |
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| Rok vydání: | 2015 |
| Druh dokumentu: | 學位論文 ; thesis |
| Popis: | 104 We have performed quantum-chemistry computations to obtain the equilibrium geometries and harmonic vibrational frequencies of 2-fluoronaphthalene (including the neutral molecule, cation and the lowest triplet state) by using the density-functional theory (B3LYP and B3PW91 functionals) associated with the basis sets of 6-311++G(d,p), 6-311++G(2d,p) and aug-cc-pVTZ. The photoelectron and phosphorescence spectra of 2-fluoronaphthalene were simulated by theoretical computations of Franck-Condon factors. The adiabatic ionization energy and the excitation energy of the triplet state were also calculated by the complete basis set method. The computed equilibrium geometries and vibrational frequencies are in agreement with experiment. The simulated photoelectron and phosphorescence spectra are also in harmony with experiment. The calculated ionization and excitation energies by the CBS-QB3 method are closer to the experimental values than those of the CBS-4M method, although both are slightly higher than the experiment. Compared with reported experiment values, the minimum deviation of computed ionization energy is 0.8%, whereas it is 2.3% for the excitation energy. |
| Databáze: | Networked Digital Library of Theses & Dissertations |
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