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482 results on '"Wang, Meishan"'

5. Non-adiabatic dynamics studies of the C+(2P1/2, 3/2) + H2 reaction: Based on global diabatic potential energy surfaces of CH2+.

Author

Li, Wentao, Dong, Bin, Niu, Xianghong, Wang, Meishan, and Zhang, Yong

Subjects
POTENTIAL energy surfaces, DIFFERENTIAL cross sections, AB-initio calculations, WAVE packets, PROBABILITY theory
Abstract

Global diabatic potential energy surfaces (PESs) of CH2+ are constructed using the neural network method with a specific function based on 18 213 ab initio points. The multi-reference configuration interaction method with the aug-cc-pVQZ basis set is adopted to perform the ab initio calculations. The topographical properties of the diabatic PESs are examined in detail. In general, the diabatic PESs provide an accurate quasi-diabatic representation. To validate the diabatic PESs, the dynamics studies of the C+(2P1/2, 3/2) + H2 (v0 = 0, j0 = 0) → H + CH+(X1Σ+) reaction are performed using the time-dependent wave packet method. The reaction probabilities, integral cross sections, differential cross sections, and rate constants are calculated and compared with the experimental and theoretical results. Non-adiabatic dynamics results are in good agreement with experimental data. In addition, the non-adiabatic effect in the C+(2P1/2, 3/2) + H2 reaction is significant due to the non-adiabatic results being obviously larger than adiabatic values. The reasonable non-adiabatic dynamics results indicate that present diabatic PESs can be recommended for any type of dynamics study. [ABSTRACT FROM AUTHOR]

Published
2024
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6. An alternative indicator of annihilated electrons in atoms: Rahm's electronegativity scale

Author

Wu, Yu, Ma, Xiaoguang, Yuan, Fang, Sui, Jipeng, Wang, Meishan, and Yang, Chuanlu

Subjects
Physics - Atomic and Molecular Clusters
Abstract

This paper presents a new explanation of the width of gamma-ray spectra based on Rahm's electronegativity scale. This quantitatively proves, for the first time, that positrophilic electrons in the positron-electron annihilation process are exactly the valence electrons. This suggests the replacement of Full Width at Half Maximum (FWHM) of the gamma-ray spectra with the newly defined physical quantity Average Doppler Shift (ADS). Both FWHM and ADS of the gamma-ray spectra in light elements agree well with the corresponding Rahm's electronegativity values, respectively. Further, ADS provides strong evidence in favor of Rahm's electronegativity scale. It is expected that this will be useful in understanding the mechanism of the positron-electron annihilation process.

Published
2020
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7. Gamma -ray spectra in the positron-annihilation process of molecules at room temperature

Author

Tang, Lin, Ma, Xiaoguang, Sui, Jipeng, Wang, Meishan, and Yang, Chuanlu

Subjects
Physics - Atomic and Molecular Clusters
Abstract

In this study, a fully self-consistent method was developed to obtain the wave functions of the positron and electrons in molecules simultaneously. The wave function of a positron at room temperature , with a characteristic energy of approximately $0.04 eV$, was used to analyse the experimental results of its annihilation in helium, neon, hydrogen, and methane molecules. The interactions between the positron and molecule provide a significant correction in the gamma-ray spectra of the annihilating electron--positron pairs. It was also observed that high-order correlations offered almost no correction in the spectra, as the interaction between the low-energy positron and electrons cannot drive the electrons into excited electronic states. More accurate studies, which consider the coupling of the positron--electron pair states and vibration states of nuclei, must be undertaken.

Published
2020
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11. Vibronic Effects Analysis of the Substituent Effect on the Spectral Properties of the EMI and CPL of Three [7]Helicene Derivatives.

Author

Xu, Qiushuang, Wang, Meishan, and Liu, Yanli

Subjects
*DIPOLE moments, *METHOXY group, *CYANO group, *OPTICAL properties, *HELICENES
Abstract

The substituent effect has a significant influence on the optical properties of spectral shape, width, and wavelength, and the intensities of the maximum peaks of emission (EMI) and circularly polarized luminescence (CPL). In this work, we conducted a systematic theoretical study to investigate how substituents alter the optical response in the EMI and CPL spectra of three [7]helicene derivatives at the vibronic level. To incorporate the vibronic effect, a state-of-the-art time-dependent (TD) method was used to achieve the fully converged spectra. In the meantime, a time-independent (TI) approach also provided a way to show the progression of the spectra, serving as a complementary strategy and creating reliable documentation for the experiment. The experimental spectra of EMI and CPL are nicely reproduced, which validates the reliability of the Adiabatic Hessian (AH) model in simulating experimental data. This allowed us to analyze in detail the effect of substituents, particularly on the optical responses. The introduction of cyano and methoxy groups is highlighted, as they altered the transition dipole moments and led to a 1000-fold increase in the intensity of EMI and CPL. Moreover, substituents can also rationally alter the spectral shape of EMI and CPL by affecting the responsible normal modes. The unique CN stretching and the MeO rotation in the substituted [7]helicene are highlighted as key factors contributing to the different behaviors of EMI and CPL. This sheds light on the design and synthesis of helicenes that can serve as ideal full-color EMI and CPL emitters. [ABSTRACT FROM AUTHOR]

Published
2025
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