A theoretical study of the photoelectron spectra of methanal, ethanal and propanal
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 === 105 === The aim of this research was to compute the adiabatic ionization energies and to study the photoelectron spectra of methanal, ethanal and propanal by performing quantum-chemistry computations. The equilibrium geometries, harmonic vibrational frequencie...
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| Format: | Others |
| Language: | zh-TW |
| Published: |
2016
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| Online Access: | http://ndltd.ncl.edu.tw/handle/64551034393960516708 |
| Summary: | 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 === 105 === The aim of this research was to compute the adiabatic ionization energies and to study the photoelectron spectra of methanal, ethanal and propanal by performing quantum-chemistry computations. The equilibrium geometries, harmonic vibrational frequencies and normal modes of the aldehydes and their cations were computed by the B3LYP/aug-cc-pVTZ method. The photoelectron spectra were simulated by computing Franck-Condon factors with the method developed by our group. The ionization energies were obtained by extrapolating the computed CCSD(T)/aug-cc-pVXZ (X = D, T, Q, 5) energies to the complete basis set limit. The computed equilibrium geometries and harmonic vibrational frequencies are in harmony with experimental values. The simulated photoelectron spectra and calculated adiabatic ionization energies of the aldehydes are also in agreement with experiment.
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