摘要
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 It2 and 2a1 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.
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.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1998年第6期573-576,共4页
Acta Physico-Chimica Sinica
基金
国家自然科学基金
关键词
甲烷分子
价轨道
电子动量谱学
基函数
EMS
Methane, Valence orbital, Electron momentum spectroscopy.Basis function
