Theoretical study of the photoelectron and phosphorescence spectroscopy of naphthalene

• Main Authors: CHANG YAU REN, 張耀仁
• Other Authors: CHANG JIA LIN
• Format: Others
• Language: zh-TW
• Published: 2013
• Online Access: http://ndltd.ncl.edu.tw/handle/34241309356235930638

碩士 === 國立臺中教育大學 === 科學應用與推廣學系科學教育碩士班 === 101 === Abstract The purpose of this study was to investigate the photoelectron and phosphorescence spectroscopy of naphthalene (C10H8) by using the density functional theory (B3LYP functional) to calculate the equilibrium geometries and harmonic vibrational frequencies, with the basis sets of 6-311+G(d,p), 6-311++G(d,p) and aug-cc-pVTZ. Franck-Condon factors were computed and the photoelectron and phosphorescence spectra of naphthalene were simulated. It was found that all of the molecular ground state, ionic ground state and the first triplet state of naphthalene belong to the D2h point group. The adiabatic ionization energy and the excitation energy between the ground state and the first triplet state of naphthalene were also calculated by using the complete basis set (CBS) limit methods. The adiabatic ionization energy of naphthalene calculated by using CBS-4M is in agreement with the experiment within 0.007 eV. The excitation energy from the ground state to the first triplet state of naphthalene calculated by using the CBS-QB3 approach only deviates from the experimental value by 0.006 eV. Keywords：naphthalene; photoelectron spectroscopy; phosphorescence spectroscopy; Franck-Condon factors; complete basis set limit.