Dynamic effects in electron momentum spectroscopy of sulfur hexafluoride

Wang, Xing; Xu, Shenyue; Ning, Chuangang; Al-Hagan, Ola; Hu, Pengfei; Zhao, Yongtao; Xu, Zhongfen; Jing-Kang, Deng; Wang, Enliang; Ren, Xueguang; Dorn, Alexander; Madison, Don H.

doi:10.1103/physreva.97.062704

Cited by 12 publications

(10 citation statements)

References 37 publications

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“…SF 6 belongs to the O h symmetry. Its electronic ground-state configuration can be written as − false( normalc normalo normalr normale false) 22 false( 4 normala 1 normalg false) 2 false( 3 normalt 1 normalu false) 6 ( 2 e g ) 4 false( 5 normala 1 normalg false) 2 0em true︸ normali normaln normaln normale normalr − normalv normala normall normale normaln normalc normale false( 4 normalt 1 normalu false) 6 false( 1 normalt 2 normalg false) 6 false( 3 normale normalg false) 4 ( 5 t 1 u ) 6 false( 1 normalt 2 normalu false) 6 false( 1 normalt<...…”

Section: Resultsmentioning

confidence: 99%

“…Most recently, Wang et al 23 carried out an EMS experiment for the valence orbitals of SF 6 at three different incident electron energies to examine the distorted-wave effect. For all the observed orbitals, the discrepancies between the XMPs and PWIA−TMPs decrease with increasing impact energy, indicating the possible distorted-wave effect.…”

Section: Electron Momentum Profilesmentioning

confidence: 99%

“…The blue short dashed lines and green dashed lines represent calculations by the PWIA at equilibrium geometry and considering vibrational motions, respectively. The magenta dashed-dotted line is the M3DW calculation reported by Wang et al23…”

mentioning

confidence: 91%

“…Sulfur hexafluoride (SF 6 ), an important insulation gas, has been studied by several EMS works. − All the studies showed that the measured EMPs have higher intensity than the PWIA calculations in the low-momentum region. Weigold et al ascribed the discrepancy to the possible inadequacy of basis sets or the initial state correlations.…”

Section: Introductionmentioning

confidence: 99%

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Experimental and Theoretical Study on Electron Momentum Spectroscopy of SF₆: Distorted-Wave and Vibrational Motion

et al. 2023

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The vibrational and distorted-wave effects are usually invoked to explain the measured electron momentum profiles for molecular orbitals. The vibrational effect can be accounted for quantitatively by a harmonic analytical quantum mechanical approach within the plane-wave impulse approximation (PWIA). On the other hand, quantitative calculation considering the distorted-wave effect was available only recently by a multicenter-threedistorted-wave (MCTDW) method (Phys. Rev. A2022, 105, 042805). Here, we report a joint experimental and theoretical investigation on electron momentum spectroscopy of SF 6 . The experiments were performed using a high-sensitivity (e, 2e) spectrometer employing noncoplanar symmetric geometry with incident electron energy equal to 1200 eV + binding energy. The experimental electron momentum profiles are compared with theoretical calculations by the MCTDW method at equilibrium geometry and by the PWIA method both at equilibrium geometry and considering vibrational motions. For all the measured orbitals, large discrepancies were observed between the experiments and the PWIA calculations at equilibrium geometry. For the highest occupied molecular orbital 1t 1g , the vibrational effect can partly explain the high intensity of the experimental momentum profile at low momenta. For the other orbitals, the influence of the vibrational effect is negligible. On the other hand, the MCTDW calculations improve the agreement with the experiments for all the observed orbitals, indicating that the distorted-wave effect plays an important role in reproducing the measured momentum profiles of SF 6 .

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Section: Resultsmentioning

confidence: 99%

Section: Electron Momentum Profilesmentioning

confidence: 99%

mentioning

confidence: 91%

Section: Introductionmentioning

confidence: 99%

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Experimental and Theoretical Study on Electron Momentum Spectroscopy of SF₆: Distorted-Wave and Vibrational Motion

et al. 2023

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“…Distinct discrepancies between the experiments and calculations were observed, especially for the 5b 2 orbital, which is mainly the C–S σ bonding orbital. Numerous factors may lead to the discrepancies, for example the deviation from plane wave impulse approximation (PWIA) (distorted wave effect), − relativistic effect, − and vibrational effect. − …”

Section: Introductionmentioning

confidence: 99%

Electron Momentum Spectroscopy Study on the Valence Electronic Structure of Dimethyl Sulfide Considering Vibrational Effects

et al. 2020

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We report an electron momentum spectroscopy study on the valence electronic structure of dimethyl sulfide. The binding energy and electron momentum profiles are measured using a high-sensitivity (e, 2e) apparatus employing a symmetric non-coplanar geometry at an incident energy of 1200 eV plus binding energy. The measurements are compared with the theoretical calculations by density functional theory performed both at equilibrium molecular geometry and by considering vibrational effects through a harmonic analytical quantum mechanical approach. The results demonstrate a significant influence of nuclear vibrational motions on the momentum profiles for valence orbitals of dimethyl sulfide, especially for 5b2, 1a2, and 4b2. A detailed analysis shows that the observed vibrational effects come mainly from vibrational normal modes breaking the mirror symmetry of (CH3)2S with respect to a plane perpendicular to the O–S–O plane.

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Vibrational and distorted-wave effects on the highest occupied molecular orbital electronics structure of tetrachloromethane

Ding

Wang

et al. 2020

Chemical Physics

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Dynamic effects in electron momentum spectroscopy of sulfur hexafluoride

Cited by 12 publications

References 37 publications

Experimental and Theoretical Study on Electron Momentum Spectroscopy of SF₆: Distorted-Wave and Vibrational Motion

Experimental and Theoretical Study on Electron Momentum Spectroscopy of SF₆: Distorted-Wave and Vibrational Motion

Electron Momentum Spectroscopy Study on the Valence Electronic Structure of Dimethyl Sulfide Considering Vibrational Effects

Vibrational and distorted-wave effects on the highest occupied molecular orbital electronics structure of tetrachloromethane

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Dynamic effects in electron momentum spectroscopy of sulfur hexafluoride

Cited by 12 publications

References 37 publications

Experimental and Theoretical Study on Electron Momentum Spectroscopy of SF6: Distorted-Wave and Vibrational Motion

Experimental and Theoretical Study on Electron Momentum Spectroscopy of SF6: Distorted-Wave and Vibrational Motion

Electron Momentum Spectroscopy Study on the Valence Electronic Structure of Dimethyl Sulfide Considering Vibrational Effects

Vibrational and distorted-wave effects on the highest occupied molecular orbital electronics structure of tetrachloromethane

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Product

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Experimental and Theoretical Study on Electron Momentum Spectroscopy of SF₆: Distorted-Wave and Vibrational Motion

Experimental and Theoretical Study on Electron Momentum Spectroscopy of SF₆: Distorted-Wave and Vibrational Motion