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...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.展开更多
We report here the first measurements of momentum profiles for the propane (C3H8)valence orbitals using high resolution (△E=0.9 eV FWHM, △p=0.1 a.u.) (e,2e) electron momentum spectrometer. The impact energy was 1200...We report here the first measurements of momentum profiles for the propane (C3H8)valence orbitals using high resolution (△E=0.9 eV FWHM, △p=0.1 a.u.) (e,2e) electron momentum spectrometer. The impact energy was 1200 eV with binding energy l206 to 1232 eV andsymmetric non-coplanar kinematics was employed. The inner-valence spectrum is in agreementwith published photoelectron data. Excited ionic states corresponding to many-body electron correlation processes were observed for propane above 25 eV. The expeyimental momentum profileswere compared with calculations obtained using Hartree-Fock method with the minimum basis setand a high-level basis set, and also using density functional theory (DFT) local density and nonlocal density methods with a high level basis set. The agreement between theory and experimentfor the shape of orbital electron momentum distributions is generally good.展开更多
We report here the measurements of valence electron structure for the n-butane (C4H10)using high resolution (E=0.9 eV FWHM, P=0.1 a.u.) (e,2e) spectrometer. The impact energy was 1200eV plus binding energy (i.e. 1206 ...We report here the measurements of valence electron structure for the n-butane (C4H10)using high resolution (E=0.9 eV FWHM, P=0.1 a.u.) (e,2e) spectrometer. The impact energy was 1200eV plus binding energy (i.e. 1206 to 1232 eV) and symmetric non-coplanar kinematics was employed. The inner-and outer-valence energy spectrum is in agreement with published Photoelectron data. The experimental momentum profiles have been compared with calculations obtained using Hartree-Fock method with the minimum basis set and a high-level basis set, and also using density functional theory (DFT) density methods with a high level basis set. The agreement hetween theory and experiment for shape of orbital electron momentum distributions is generallygood.展开更多
The frontier molecular orbitals （HOMO and NHOMO） of CF2BrCl molecule have been firstly investigated by （e,2e） electron momentum spectroscopy. The experimental momentum profiles are compared with the theoretical pr...The frontier molecular orbitals （HOMO and NHOMO） of CF2BrCl molecule have been firstly investigated by （e,2e） electron momentum spectroscopy. The experimental momentum profiles are compared with the theoretical profiles employing Hartree-Fock and density functional theory with 6-31G and 6-311+G（d） basis sets. Both HF and DFT calculations using 6-311+G（d） basis set can well describe the experiment, whereas those calculated using 6-31G basis set largely underestimate the experiment at the low momentum region. Furthermore, orbital electron density images show that HOMO and NHOMO have a mixed character of the bromine and chlorine lone pairs.展开更多
This paper reports the measurements of valence electron structure for the iso-butane (iso-C4H10) using high resolution （E = 0. 9eV FWHM, p = 0.1a. u） （e, 2e） spectrometer. The impact energy was 1200 eV plus bindin...This paper reports the measurements of valence electron structure for the iso-butane (iso-C4H10) using high resolution （E = 0. 9eV FWHM, p = 0.1a. u） （e, 2e） spectrometer. The impact energy was 1200 eV plus binding energy （i. e. 1205 to 1230 eV） and symmetric non-coplanar kinematics was employed. The experimental momentum Profiles have been compared with those calculated using Hartree -Fock method and Density Funchon Theory.展开更多
In this letter, the development of an electron momentum spectrometer, which is the first in China, has been described shortly, and using this spectrometer, the experimental results on the electron momentum spectroscop...In this letter, the development of an electron momentum spectrometer, which is the first in China, has been described shortly, and using this spectrometer, the experimental results on the electron momentum spectroscopy of helium were reported.展开更多
Accurate measurements of the binding energy spectrum and momentum distribution of argon areperformed using the high resolution(ΔE=1.4 eV,Δp=0.1 a.u.)energy multichannel(e,2e)spectrometer(θ_(1)=θ_(2)=45°,j=0&#...Accurate measurements of the binding energy spectrum and momentum distribution of argon areperformed using the high resolution(ΔE=1.4 eV,Δp=0.1 a.u.)energy multichannel(e,2e)spectrometer(θ_(1)=θ_(2)=45°,j=0°-±30°)built recently in our laboratory.Detailed satellite structure of argon has been observed.Good agreement can be found between the experimental data and the theoretical calculations performed using Hartree-Fock method with the different basis sets and configuration interaction method.展开更多
The first extensive electron momentum spectroscopy study of the satellite structure in the inner valence region of methane at 1200eV is reported.The experimental momentum profiles belonging to the(2a_(1))^(-1) satelli...The first extensive electron momentum spectroscopy study of the satellite structure in the inner valence region of methane at 1200eV is reported.The experimental momentum profiles belonging to the(2a_(1))^(-1) satellite state are presented at energies 25.3,28.5,31.5,35.5eV,and compared with the 146-G(CI)calculation.展开更多
文摘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.
文摘We report here the first measurements of momentum profiles for the propane (C3H8)valence orbitals using high resolution (△E=0.9 eV FWHM, △p=0.1 a.u.) (e,2e) electron momentum spectrometer. The impact energy was 1200 eV with binding energy l206 to 1232 eV andsymmetric non-coplanar kinematics was employed. The inner-valence spectrum is in agreementwith published photoelectron data. Excited ionic states corresponding to many-body electron correlation processes were observed for propane above 25 eV. The expeyimental momentum profileswere compared with calculations obtained using Hartree-Fock method with the minimum basis setand a high-level basis set, and also using density functional theory (DFT) local density and nonlocal density methods with a high level basis set. The agreement between theory and experimentfor the shape of orbital electron momentum distributions is generally good.
文摘We report here the measurements of valence electron structure for the n-butane (C4H10)using high resolution (E=0.9 eV FWHM, P=0.1 a.u.) (e,2e) spectrometer. The impact energy was 1200eV plus binding energy (i.e. 1206 to 1232 eV) and symmetric non-coplanar kinematics was employed. The inner-and outer-valence energy spectrum is in agreement with published Photoelectron data. The experimental momentum profiles have been compared with calculations obtained using Hartree-Fock method with the minimum basis set and a high-level basis set, and also using density functional theory (DFT) density methods with a high level basis set. The agreement hetween theory and experiment for shape of orbital electron momentum distributions is generallygood.
文摘The frontier molecular orbitals （HOMO and NHOMO） of CF2BrCl molecule have been firstly investigated by （e,2e） electron momentum spectroscopy. The experimental momentum profiles are compared with the theoretical profiles employing Hartree-Fock and density functional theory with 6-31G and 6-311+G（d） basis sets. Both HF and DFT calculations using 6-311+G（d） basis set can well describe the experiment, whereas those calculated using 6-31G basis set largely underestimate the experiment at the low momentum region. Furthermore, orbital electron density images show that HOMO and NHOMO have a mixed character of the bromine and chlorine lone pairs.
文摘This paper reports the measurements of valence electron structure for the iso-butane (iso-C4H10) using high resolution （E = 0. 9eV FWHM, p = 0.1a. u） （e, 2e） spectrometer. The impact energy was 1200 eV plus binding energy （i. e. 1205 to 1230 eV） and symmetric non-coplanar kinematics was employed. The experimental momentum Profiles have been compared with those calculated using Hartree -Fock method and Density Funchon Theory.
文摘In this letter, the development of an electron momentum spectrometer, which is the first in China, has been described shortly, and using this spectrometer, the experimental results on the electron momentum spectroscopy of helium were reported.
基金Supported by the National Natural Science Foundation of China under Grant No.19474029.
文摘Accurate measurements of the binding energy spectrum and momentum distribution of argon areperformed using the high resolution(ΔE=1.4 eV,Δp=0.1 a.u.)energy multichannel(e,2e)spectrometer(θ_(1)=θ_(2)=45°,j=0°-±30°)built recently in our laboratory.Detailed satellite structure of argon has been observed.Good agreement can be found between the experimental data and the theoretical calculations performed using Hartree-Fock method with the different basis sets and configuration interaction method.
基金Supported by the National Natural Science Foundation of China under Grant No.19474029
文摘The first extensive electron momentum spectroscopy study of the satellite structure in the inner valence region of methane at 1200eV is reported.The experimental momentum profiles belonging to the(2a_(1))^(-1) satellite state are presented at energies 25.3,28.5,31.5,35.5eV,and compared with the 146-G(CI)calculation.
