QQ客服 官方微博 反馈留言

	Benchmark Dyson orbital study of the ionization spectrum and electron momentum distributions of ethanol in conformational equilibrium
	Morini, F. ; Hajgato, B. ; Deleuze, M.S. ; Ning, C.G. ; Deng, J.K.
	2010-10-12 ; 2010-10-12
关键词	Bibliography Theoretical or Mathematical/ density functional theory electron impact ionisation electron spectra Green's function methods molecular configurations molecular electronic states molecule-electron collisions organic compounds/ benchmark Dyson orbital momentum distributions ionization spectrum electron momentum distributions ethanol molecular conformational equilibrium thermostatistical calculations valence one-electron energy one-particle Green's function third-order algebraic diagrammatic construction scheme He I spectrum electron impact energy B3LYP method standard Kohn-Sham orbitals high-resolution spectrometer gas phase molecular structure/ A3480G Molecular excitation, ionization, and dissociation by electron impact A3520B General molecular conformation and symmetry stereochemistry A3120J Local density approximation (atoms and molecules)
中文摘要	An extensive study, throughout the valence region, of the electronic structure, ionization spectrum, and electron momentum distributions of ethanol is presented, on the ground of a model that focuses on a mixture of the gauche and anti conformers in their energy minimum form, using weight coefficients obtained from thermostatistical calculations that account for the influence of hindered rotations. The analysis is based on accurate calculations of valence one-electron and shakeup ionization energies and of the related Dyson orbitals, using one-particle Green's Function (lp-GF) theory in conjunction with the so-called third-order Algebraic Diagrammatic Construction scheme [ADC(3)]. The confrontation against available UPS (Hel) measurements indicates the presence in the spectral bands of significant conformational fingerprints at outer-valence ionization energies ranging from ~14 to ~18 eV. The shakeup onset is located at ~24 eV, and a shoulder at ~14.5 eV in the He I spectrum can be specifically ascribed to the minor anti (C/sub s/) conformer fraction. Thermally and spherically averaged Dyson orbital momentum distributions are computed for seven resolvable bands in model (e, 2e) ionization spectra at an electron impact energy of 1.2 keV. A comparison is made with results obtained from standard (B3LYP) Kohn-Sham orbitals and EMS measurements employing a high-resolution spectrometer of the third generation. The analysis is qualitatively in line with experiment and reveals a tremendously strong influence of the molecular conformation on the outermost electron momentum distributions. Quantitatively significant discrepancies with experiment can nonetheless be tentatively ascribed to strong dynamical disorder in the gas phase molecular structure.
语种	英语
出版者	American Chemical Society ; USA
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/81486]
专题	清华大学
推荐引用方式 GB/T 7714	Morini, F.,Hajgato, B.,Deleuze, M.S.,et al. Benchmark Dyson orbital study of the ionization spectrum and electron momentum distributions of ethanol in conformational equilibrium[J],2010, 2010.
APA	Morini, F.,Hajgato, B.,Deleuze, M.S.,Ning, C.G.,&Deng, J.K..(2010).Benchmark Dyson orbital study of the ionization spectrum and electron momentum distributions of ethanol in conformational equilibrium..
MLA	Morini, F.,et al."Benchmark Dyson orbital study of the ionization spectrum and electron momentum distributions of ethanol in conformational equilibrium".(2010).

个性服务

查看访问统计

相关权益政策

暂无数据

收藏/分享

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。