精确的甲烷分子价轨道的电子动量谱学研究

电子动量谱学（EMS）已发展成为探测原子分子电子结构的强有力工具．借助电子动量谱学可获得精确的分子轨道电子密度分布，并能提供非常详细的电子运动和电子关联信息．分子电子密度分布和电子运动的详细了解对分子的识别和化学活性的理解非常重要，并且也有助于计算机辅助的分

Accurate Study of Valence Orbitals of Methane by Electron Momentum Spectroscopy

The electronic structure of methane has been studied in detail by the high Performance energy multichannel electron momentum spectrometer developed recently. The accurate electron momentum distributions of the It_2 and 2a_1 valence.orbitals of methane are measured. Excellent,agreernent can be found between the experimental data and the calculittions using the HartreeFock method and CI method with the 146-GTO basis functions. In the inner valnce regionclearly satellite structures of the 2a1 orbita1 are observed. The experimental binding energiesand pole strengths are compared with the result, of 2ph-TDA Green function's calculation. EMSmeasurements and the 2ph-IDA calculation can give The consistent values of binding energies,while the 2ph-TDA calculation is found to overestimate the mam peak intensity of 2a1 orbit,andmderestimate the intensity of satallite structures.