Theoretical study on the photoelectron spectra of ozone
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 === 98 === In this study, the equilibrium geometries and harmonic vibrational frequencies of the ground states of ozone (O3), cation (O3+), and ozonide (O3-) were calculated by using the B3LYP method of the density functional theory, together with 6-311+G(d), 6-3...
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ndltd-TW-097NTCTC1470182015-11-20T04:19:10Z http://ndltd.ncl.edu.tw/handle/42507984466131628969 Theoretical study on the photoelectron spectra of ozone 臭氧光電子光譜的理論研究 Lin, Ting-iun 林亭妘 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 98 In this study, the equilibrium geometries and harmonic vibrational frequencies of the ground states of ozone (O3), cation (O3+), and ozonide (O3-) were calculated by using the B3LYP method of the density functional theory, together with 6-311+G(d), 6-311+G(2d), 6-311+G(3d), 6-311+G(3df) basis sets. More accurate results were obtained by the CCSD(T) method of the coupled cluster theory with two extra basis sets, cc-pVTZ and aug-cc-pVTZ (AVTZ). The adiabatic ionization energy (AIE) and electron affinity (EA) of ozone were computed by using the CCSD(T) method and extrapolated to the complete basis set (CBS) limit with aug-cc-pVXZ (X = D, T, Q, 5). It was found that the simulated spectra were in agreement with the experiment. The photoelectron spectra of O3 were mainly composed of ν2 progressions and the combination bands of ν1 and ν2; the simulated photoelectron spectra of O3- were mainly composed of ν1 progressions and the combination bands of ν1 and ν2. The adiabatic ionization energy of O3 is calculated to be 12.50 and 12.58 eV for AVTZ and CBS, respectively, which is in agreement with the experiment within 0.02 and 0.06 eV, respectively. The electron affinity of O3 is calculated to be 2.109 eV and 2.141 eV for AVTZ and CBS, respectively, which is in agreement with the experiment within 0.006 and 0.038 eV, respectively. In both ionization energy and electron affinity calculations, the errors of AVTZ are smaller than those of CBS. Chang, Jia-lin 張嘉麟 2009 學位論文 ; thesis 103 zh-TW |
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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 === 98 === In this study, the equilibrium geometries and harmonic vibrational frequencies of the ground states of ozone (O3), cation (O3+), and ozonide (O3-) were calculated by using the B3LYP method of the density functional theory, together with 6-311+G(d), 6-311+G(2d), 6-311+G(3d), 6-311+G(3df) basis sets. More accurate results were obtained by the CCSD(T) method of the coupled cluster theory with two extra basis sets, cc-pVTZ and aug-cc-pVTZ (AVTZ). The adiabatic ionization energy (AIE) and electron affinity (EA) of ozone were computed by using the CCSD(T) method and extrapolated to the complete basis set (CBS) limit with aug-cc-pVXZ (X = D, T, Q, 5). It was found that the simulated spectra were in agreement with the experiment. The photoelectron spectra of O3 were mainly composed of ν2 progressions and the combination bands of ν1 and ν2; the simulated photoelectron spectra of O3- were mainly composed of ν1 progressions and the combination bands of ν1 and ν2. The adiabatic ionization energy of O3 is calculated to be 12.50 and 12.58 eV for AVTZ and CBS, respectively, which is in agreement with the experiment within 0.02 and 0.06 eV, respectively. The electron affinity of O3 is calculated to be 2.109 eV and 2.141 eV for AVTZ and CBS, respectively, which is in agreement with the experiment within 0.006 and 0.038 eV, respectively. In both ionization energy and electron affinity calculations, the errors of AVTZ are smaller than those of CBS.
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author2 |
Chang, Jia-lin |
author_facet |
Chang, Jia-lin Lin, Ting-iun 林亭妘 |
author |
Lin, Ting-iun 林亭妘 |
spellingShingle |
Lin, Ting-iun 林亭妘 Theoretical study on the photoelectron spectra of ozone |
author_sort |
Lin, Ting-iun |
title |
Theoretical study on the photoelectron spectra of ozone |
title_short |
Theoretical study on the photoelectron spectra of ozone |
title_full |
Theoretical study on the photoelectron spectra of ozone |
title_fullStr |
Theoretical study on the photoelectron spectra of ozone |
title_full_unstemmed |
Theoretical study on the photoelectron spectra of ozone |
title_sort |
theoretical study on the photoelectron spectra of ozone |
publishDate |
2009 |
url |
http://ndltd.ncl.edu.tw/handle/42507984466131628969 |
work_keys_str_mv |
AT lintingiun theoreticalstudyonthephotoelectronspectraofozone AT líntíngyún theoreticalstudyonthephotoelectronspectraofozone AT lintingiun chòuyǎngguāngdiànziguāngpǔdelǐlùnyánjiū AT líntíngyún chòuyǎngguāngdiànziguāngpǔdelǐlùnyánjiū |
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