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

Ding, Linghong; Wang, Enliang; Xu, Zhongfeng; Wu, Yufan; Jing-Kang, Deng; Ning, Chuangang; Ren, Xiang

doi:10.1016/j.chemphys.2020.110794

Cited by 5 publications

(2 citation statements)

References 36 publications

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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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Section: Introductionmentioning

confidence: 99%

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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The s‐p Nonhybrid Nature Causes Adaptive Superatomic States of Bismuth Clusters

Geng

et al. 2023

Chemistry A European J

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We report a joint experimental and theoretical study on the stability and reactivity of Bi n + (n = 5-33) clusters. The alternating odd-even effect on the reaction rates of Bi n + clusters with NO is observed, and Bi 7 + finds the most inertness. First-principles calculation results reveal that the lowest energy structures of Bi 6-9+ exhibit quasi-spherical geometry pertaining to the jellium shell model; however, the Bi n + (n � 10) clusters adopt assembly structures. The prominent stability of Bi 7+ is associated with its highly symmetric structure and superatomic states with a magic number of 34e closed shell. For the first time, we demonstrate that the unique s-p nonhybrid feature in bismuth rationalizes the stability of Bi 6-9+ clusters within the jellium model, by filling the 6s electrons into the superatomic orbitals (forming "sband"). Interestingly, the stability of 18e "s-band" coincides with the compact structure for Bi n + at n � 9 but assembly structures for n � 10, showing an accommodation of the s electrons to the geometric structure. The atomic p-orbitals also allow to form superatomic orbitals at higher energy levels, contributing to the preferable structures of tridentate binding units. We illustrate the s-p nonhybrid nature accommodates the structure and superatomic states of bismuth clusters.

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H2 and carbon production from CH4 decomposition and regeneration based on Fe/CaO-Ca12Al14O33 catalyst looping cycles

Chu,

Zhang,

Zhao

et al. 2024

Chemical Engineering Journal

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

Cited by 5 publications

References 36 publications

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

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

The s‐p Nonhybrid Nature Causes Adaptive Superatomic States of Bismuth Clusters

H2 and carbon production from CH4 decomposition and regeneration based on Fe/CaO-Ca12Al14O33 catalyst looping cycles

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