We report a measurement of electron momentum distributions of valence orbitals of cyclopentene employing symmetric noncoplanar(e,2e)kinematics at impact energies of 1200 and 1600 eV plus the binding energy.Experimenta...We report a measurement of electron momentum distributions of valence orbitals of cyclopentene employing symmetric noncoplanar(e,2e)kinematics at impact energies of 1200 and 1600 eV plus the binding energy.Experimental momentum profiles for individual ionization bands are obtained and compared with theoretical calculations considering nuclear dynamics by harmonic analytical quantum mechanical and thermal sampling molecular dynamics approaches.The results demonstrate that molecular vibrational motions including ring-puckering of this flexible cyclic molecule have obvious influences on the electron momentum profiles for the outer valence orbitals,especially in the low momentum region.Forπ^(*)-like molecular orbitals 3a′′,2a′′,and 3a′,the impact-energy dependence of the experimental momentum profiles indicates a distorted wave effect.展开更多
The first electronic structural study of the complete valence shell binding energy spectra of the antimicrobial agent diacetyl, encompassing both the outer and inner valence regions, is reported. The binding energy sp...The first electronic structural study of the complete valence shell binding energy spectra of the antimicrobial agent diacetyl, encompassing both the outer and inner valence regions, is reported. The binding energy spectra as well as the individual orbital momentum profiles have been measured by using a high resolution （e, 2e） electron momentum spectrometer （EMS） at an impact energy of 1200eV plus the binding energy, and using symmetric noncoplanar kinematics. The experimental orbital electron momentum profiles are compared with self-consistent field （SCF） theoretical profiles calculated using the Hartree-Fock approximation and Density Functional theory predictions in the target Kohn-Sham approximation which includes some treatment of correlation via the exchange and correlation potentials with a range of basis sets. The pole strengths of the main ionization peaks from the inner valence orbitals are estimated.展开更多
基金supported by the National Natural Science Foundation of China(No.11534011,No.11874339,No.11804328)the National Key Research and Development Program of China(No.2017YFA0402300)。
文摘We report a measurement of electron momentum distributions of valence orbitals of cyclopentene employing symmetric noncoplanar(e,2e)kinematics at impact energies of 1200 and 1600 eV plus the binding energy.Experimental momentum profiles for individual ionization bands are obtained and compared with theoretical calculations considering nuclear dynamics by harmonic analytical quantum mechanical and thermal sampling molecular dynamics approaches.The results demonstrate that molecular vibrational motions including ring-puckering of this flexible cyclic molecule have obvious influences on the electron momentum profiles for the outer valence orbitals,especially in the low momentum region.Forπ^(*)-like molecular orbitals 3a′′,2a′′,and 3a′,the impact-energy dependence of the experimental momentum profiles indicates a distorted wave effect.
基金Project supported by the National Natural Science Foundation of China （Grant Nos 19854002, 19774037 and 10274040） and the Research Fund for the Doctoral Program Foundation of Institution of Higher Education of China （Grant No 1999000327）.
文摘The first electronic structural study of the complete valence shell binding energy spectra of the antimicrobial agent diacetyl, encompassing both the outer and inner valence regions, is reported. The binding energy spectra as well as the individual orbital momentum profiles have been measured by using a high resolution （e, 2e） electron momentum spectrometer （EMS） at an impact energy of 1200eV plus the binding energy, and using symmetric noncoplanar kinematics. The experimental orbital electron momentum profiles are compared with self-consistent field （SCF） theoretical profiles calculated using the Hartree-Fock approximation and Density Functional theory predictions in the target Kohn-Sham approximation which includes some treatment of correlation via the exchange and correlation potentials with a range of basis sets. The pole strengths of the main ionization peaks from the inner valence orbitals are estimated.
