Electron momentum spectroscopy study of outer valence electronic structure of pyrrole

Li, Zhean; Tang, Yuchao; Liu, Zhaohui; Niu, Shanshan; Shan, Xu; Chen, Xiangjun

doi:10.1016/j.chemphys.2018.09.041

Cited by 4 publications

(2 citation statements)

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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%

“…Therefore, the equilibrium geometry of the molecule is commonly invoked to calculate theoretical momentum profiles (TMPs) when interpreting EMS results. However, recent investigations − have shown that for polyatomic molecules, the nuclear vibrational motions have noticeable influence on EMPs. To fully estimate vibrational effects on EMPs theoretically, Watanabe et al proposed a harmonic analytical quantum mechanical (HAQM) approach, , in which all the vibrational modes were taken into account and the contributions of each mode can be estimated individually.…”

Section: Introductionmentioning

confidence: 99%

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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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