A Theoretical Study of The Photoelectron Spectra of Chlorocyclopropenylidene and Deuterated Chlorocyclopropenylidene

• Main Authors: LEE, WEI-WEN, 李韋汶
• Other Authors: CHANG, JIA-LIN
• Format: Others
• Language: zh-TW
• Published: 2018
• Online Access: http://ndltd.ncl.edu.tw/handle/jrdee4

碩士 === 國立臺中教育大學 === 科學教育與應用學系碩士在職專班 === 106 === The equilibrium geometries and harmonic vibrational frequencies of chlorocyclopropenylidene and deuterated chlorocyclopropenylidene were calculated by using the density functional theory (B3LYP and M06-2X functionals) and the CCSD(T) approach associated with the aug-cc-pVTZ basis set. The photoelectron spectra of chlorocyclopropenylidene and deuterated chlorocyclopropenylidene were simulated by computing Franck-Condon factors with the method exploited by our group, in which the harmonic oscillator model including the Duschinsky effect was adopted. The adiabatic ionization energies were calculated by the CCSD(T) method associated with the basis sets of aug-cc-pVXZ (X = D, T, Q, 5) and extrapolated to the complete basis set limit. Four formulas of energy corresponding to the complete basis set limit were adopted in this research, in which two were newly proposed by our group: E = ECBS + Aexp(-x) + B/(x-1)n, n = 2, 3. The results show that the simulated photoelectron spectra of chlorocyclopropenylidene and deuterated chlorocyclopropenylidene are in good agreement with the experimental spectra. The adiabatic ionization energies calculated by the proposed formulas are accurate, in agreement with the experimental values within 0.001 eV.