Theoretical studies of the photoelectron spectra and dissociation pathways of dichloroborane

• Main Authors: Shu-Ying Hsu, 許書英
• Other Authors: Jia-Lin Chang
• Format: Others
• Language: zh-TW
• Published: 2007
• Online Access: http://ndltd.ncl.edu.tw/handle/66434823086916097281

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 === 96 === Abstract The purpose of this study is to investigate the structures, photoelectron spectra, and dissociation pathways of dichloroborane (HBCl2) and its dissociation products by using the density functional theory. The equilibrium structures and harmonic vibrational frequencies of the studied molecules were calculated by using the B3LYP functional and the basis sets of 6-311+G(d,p), 6-311++G(d,p), 6-311++G(2d,p), 6-311++G(2d,2p), cc-pVDZ, cc-pVTZ, aug-cc-pVDZ, and aug-cc-pVTZ. The photoelectron spectra of these molecules were simulated by calculating the Frank-Condon factors. It was found that the simulated photoelectron spectra of Cl2, HBCl2 and HCl is in agreement with the experiment, but some peaks in the experimental spectra of the latter two molecules need further investigation. Finally, we calculated the energies of dichloroborane and its dissociation products by using the CCSD(T) methods. We calculated the adiabatic and vertical ionization energies as well as the energies required for promoting the possible dissociation pathways of dichloroborane and its dissociation products.