Photoelectron Imaging and Theoretical Studies of Silver Monohalides AgX(-) (X = Cl, Br, I) and AuCl(-)
Wu, Xia（Chinese Acad Sci, Dalian Inst Chem Phys）
Xie, Hua（Chinese Acad Sci, Dalian Inst Chem Phys）
Qin, Zhengbo（Chinese Acad Sci, Dalian Inst Chem Phys）
Tang, Zichao（Chinese Acad Sci, Dalian Inst Chem Phys）
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Photodetachment of AgX(-) (X = Cl, Br, I) and AuCl(-) is studied by a photoelectron velocity map imaging technique and theoretical calculations. Photoelectron spectra (PES) and photoelectron angular distributions (PADs) were obtained. The vibrationally resolved spectra provided approximately equal electron affinities (EAs) for AgX: 1.593(22) eV for AgCl, 1.623(21) eV for AgBr, and 1.603(22) eV for AgI, respectively. Franck-Condon simulations of these spectra gave the equilibrium bond lengths and vibrational frequencies of the title anions. Relativistic density functional theory (DFT) calculations using BLYP, PW91, PBE, and BP86 functionals have been performed to predict the EM of the AgX (X = Cl, Br, I) molecules. The computed EAs at the BP86 level of theory are in good agreement with the experimental values. Energy partitioning analyses (EPA) at the BP86(ZORA)/QZ4P level of theory of both anions and their neutrals were reported.
出处J. Phys. Chem. A, 2011, 115 (24)：6321–6326