Miyawaki Jun, Sugawara Ko-ichi, Li Shenggang, Yang Dong-Sheng
Nanotechnology Research Institute, National Institute of Advanced Industrial Science and Technology, Higashi 1-1, Tsukuba, Ibaraki 305-8565, Japan.
J Phys Chem A. 2005 Aug 4;109(30):6697-701. doi: 10.1021/jp058002z.
The copper-monomethylamine and -dimethylamine complexes were produced in a supersonic jet and examined using single-photon zero kinetic energy (ZEKE) photoelectron spectroscopy and theoretical calculations. The adiabatic ionization potentials (I.P.) of the complexes and vibrational frequencies of the corresponding ions were measured from their ZEKE spectra. The equilibrium geometries, binding energies, and vibrational frequencies of the neutral and ionized complexes were obtained from MP2 and B3LYP calculations. The observed vibrational frequencies of the ionic complexes were well-reproduced by both calculations, whereas the Franck-Condon intensity patterns of the spectra were simulated better by MP2 than B3LYP. The observed I.P. and vibrational frequencies of the Cu-NH(n)(CH3)(3-n) (n = 0-3) complexes were compared, and methyl substitution effects on their ZEKE spectra were discussed.
铜-甲胺和-二甲胺配合物在超声速射流中产生，并使用单光子零动能（ZEKE）光电子能谱和理论计算进行研究。从它们的ZEKE光谱中测量了配合物的绝热电离势（I.P.）和相应离子的振动频率。中性和离子化配合物的平衡几何结构、结合能和振动频率通过MP2和B3LYP计算获得。两种计算都能很好地再现离子配合物观察到的振动频率，而MP2比B3LYP能更好地模拟光谱的弗兰克-康登强度模式。比较了Cu-NH(n)(CH3)(3-n)（n = 0-3）配合物观察到的I.P.和振动频率，并讨论了甲基取代对其ZEKE光谱的影响。
