Theoretical study of the photoelectron spectra of hydrogen sulfide

• Main Authors: Bo-Hua Chen, 陳柏華
• Other Authors: Jia-Lin Chang
• Format: Others
• Language: zh-TW
• Published: 2010
• Online Access: http://ndltd.ncl.edu.tw/handle/88517833667016864873

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 === 99 === The purpose of this study was to investigate the properties and spectra of hydrogen sulfide (H2S) in the neutral, cationic and anionic states by using the density functional theory (B3LYP functional) with different basis sets of 6-311++G(2d,p), 6-311++G(3d,p), 6-311++G(3df,p), and aug-cc-pVTZ, as well as using CCSD(T) with 6-311++G(3df,p) and aug-cc-pVTZ. The equilibrium structures and vibrational frequencies were obtained. Franck-Condon factors were also computed by using the method developed by our research group in order to simulate the photoelectron spectra of hydrogen sulfide. The adiabatic ionization energies of H2S->H2S+(X) + e-, H2S->H2S+(A) + e-, and H2S->H2S+(B) + e-, as well as the electron affinity of H2S were computed by using the CCSD(T) method extrapolated to the complete basis set limit with aug-cc-pVXZ (X = D, T, Q, 5). The calculated adiabatic ionization energies of H2S+(X) and H2S+(A) are in agreement with the experiment within 0.01 eV and 0.04 eV, respectively, whereas a discrepancy between theory and experiment is discovered for H2S+(B). Finally, the equilibrium geometries, vibrational frequencies and photoelectron sepctrum of H2S- are predicted by theoretical calculations for the first time.