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An ab initio potential energy surface and vibrational energy levels of HXeBr

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Chinese Chemical Letters 2008年第5期19卷 627-630页

作者： Zheng Guo Huang En Cui Yang dai qian xie Chemistry and Life Science College Tianjin Normal UniversityTianjin 300387 China Institute of Theoretical and Computational Chemistry School of Chemistry and Chemical Engineering Nanjing University Nanjing 210093 China

A three-dimensional global potential energy surface for the electronic ground state of HXeBr molecule is constructed from more than 4200 ab initio points. These points are generated using an internally contracted multi-reference configuration interaction method with the Davidson correction （icMRCI ＋ Q） and large basis sets. The stabilities and dissociation barriers are identified from the potential energy surfaces. The three-body dissociation channel is found to be the dominate dissociation channel for HXeBr. Based on the obtained potentials, low-lying vibrational energy levels of HXeBr calculated using the Lanczos algorithm is found to be in good agreement with the available experimental band origins.

关键词： HXeBr Vibrational energy level Potential energy surface

Theoretical study on the potential energy surface and vibrational energy levels of HXeI

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Chinese Chemical Letters 2008年第4期19卷 501-504页

作者： Zheng Guo Huang En Cui Yang dai qian xie Chemistry and Life Science College Tianjin Normal UniversityTianjin 300387China Institute of Theoretical and Computational Chemistry School of Chemistry and Chemical EngineeringNanjing UniversityNanjing 210093China

The potential energy surface for the electronic ground state of the HXeI molecule is constructed by using the internally contracted multi-reference configuration interaction with the Davidson correction（icMRCI＋Q）method and large basis sets. The stabilities and dissociation barriers are identified from the potential energy *** three-body dissociation channel is found to be the dominate dissociation channel for *** on the obtained potentials,vibrational energy levels of HXeI are calculated using the Lanczos *** theoretical results are in excellent agreement with the available observed values.

关键词： HXel Vibrational energy level Potential energy surface

Theoretical Study on the Rotational Spectra of Ar-D232S Complex

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Chinese Journal of Chemical Physics 2013年第6期26卷 656-660,I0003页

作者： Jin-ping Lei Yan-zi Zhou dai-qian xie Institute of Theoretical and Computational Chemistry Key Laboratory of Mesoscopic Chemistry Schoolof Chemistry and Chemical Engineering Nanjing University Nanjing 210093 China

We report a theoretical study on the rotational spectra of Ar-D232S. The intermolecular po- tential energy surface was transformed from our latest ab initio three-dimensional potential of Ar-H232S. The rotational energy levels and wavefunctions of the complex were calcu- lated by using the radial discrete variable representation/angular finite basis representation method and the Lanczos algorithm. The calculated rotational transition frequencies and structural parameters were found to be in good agreement with the available experimental values.

关键词： Rotational spectrum Van der Waals complex Molecular structure

AN SCF-CI STUDY OF HIGHLY EXCITED VIBRATIONAL STATES OF BENT TRIATOMIC MOLECULES AND ITS APPLICATION TO O_(3)

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Chinese Chemical Letters 1993年第2期4卷 175-178页

作者： dai qian xie Guo Sen YAN Jun Kai xie An Min TIAN Department of Chemistry Sichuan UniversityChengdu 610064

A self-consistent-field—configuration interaction(SCF-CI)procedure of studying highly excited vibrational states of bent triatomic molecules is suggested and its application to O_3 is investigated.

关键词： SCF CI Cl In AN SCF-CI STUDY OF HIGHLY EXCITED VIBRATIONAL STATES OF BENT TRIATOMIC MOLECULES AND ITS APPLICATION TO O3 ITS

Quantum Dynamics of Oxyhydrogen Complex-Forming Reactions for the HO2 and HO3 Systems

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Chinese Journal of Chemical Physics 2018年第2期31卷 123-134,245页

作者： Jun-xiang Zuo Xi-xi Hu dai-qian xie Institute of Theoretical and Computational Chemistry Key Laboratory of Mesoscopic Chemistry School of Chemistry and Chemical Engineering Nanjing University Nanjing 210093 China

Complex-forming reactions widely exist in gas-phase chemical reactions. Various complexforming bimolecular reactions have been investigated and interesting phenomena have been discovered. The complex-forming reactions usually have small or no barrier in the entrance channel, which leads to obvious differences in kinetic and dynamic characteristics compared with direct reactions. Theoretically, quantum state-resolved reaction dynamics can provide the most detailed microscopic dynamic mechanisms and is now feasible for a direct reaction with only one potential barrier. However, it is of great challenge to construct accurate potential energy surfaces and perform accurate quantum dynamics calculations for a complex polyatomic reaction involving deep potential wells and multi-channels. This paper reviews the most recent progress in two prototypical oxyhydrogen complex-forming reaction systems, HO2 and HO3, which are significant in combustion, atmospheric, and interstellar chemistry. We will present a brief survey of both computational and experimental work and emphasize on some unsolved problems existing in these systems.

关键词： Complex-forming reaction Potential energy surface Reaction kinetics Quan-turn dynamics

Theoretical Study on Quantum Dynamics for Ar-HF Inelastic Collision

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Chinese Journal of Chemical Physics 2019年第1期32卷 67-71,I0001页

作者： Dong-zheng Yang Qiong Liu Hai-lin Zhao dai-qian xie Institute of Theoretical and Computational Chemistry Key Laboratory of Mesoscopic Chemistry School of Chemistry and Chemical Engineering Nanjing University Nanjing 210023 China

The integral cross sections and rate constants of pure rotational and ro-vibrational energy transfer processes for the Ar-HF system are thoroughly studied by using the timeindependent close coupling method based on our newly constructed potential energy surface. Compared to previous theoretical results, pure rotational transitions in this work achieve better agreement with the experimental data. For ro-vibrational energy transfer, it is found that quasi-resonant transitions dominate the cross sections in all cases. Furthermore, the vibrational-resolved rate constant of transition v=1→v=0 increases very quickly with the temperature from 100K to 1500K and is also in good agreement with the available experimental results.

关键词： Energy transfer Vibrational relaxation Rate constant Quantum dynamics

A Global ab initio Potential Energy Surface for F+H_(2)→HF+H

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Chinese Journal of Chemical Physics 2006年第2期19卷 96-98页

作者：许传秀谢代前张东辉南京大学化学化工学院理论与计算化学研究所教育部介观化学重点实验室南京210093 中国科学院大连化学物理研究所分子反应动力学国家重点实验室理论与计算化学中心大连116023

A global three dimensional potential energy surface for the F＋H2→HF＋H reaction has been developed by spline interpolation of about 15,000 symmetry-unique ab initio points, obtained from the multi-reference configuration interaction level with Davidson correction using the aug-cc-pV5Z basis set. In the entrance channel the spin-orbit coupling energy is also included.

关键词： Potential energy surface Multi-reference configuration interaction Spin-orbit coupling FH2

A multi-enzymatic cascade reaction for the synthesis of bioactive C-oligosaccharides

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Chinese Chemical Letters 2024年第6期35卷 451-455页

作者： Kebo xie qian Zhang Fei Ye Jungui dai State Key Laboratory of Bioactive Substance and Function of Natural Medicines CAMS Key Laboratory of Enzyme and Biocatalysis of Natural Drugs and NHC Key Laboratory of Biosynthesis of Natural ProductsInstitute of Materia MedicaChinese Academy of Medical Sciences and Peking Union Medical CollegeBeijing 100050China

C-Oligosaccharides are rare in nature and possess diverse ***,their chemical synthesis faces many *** this work,enzymatic introduction of C-linked sugar chains to target aglycones was successfully achieved by multi-enzymatic cascade reactions.A C-glycosyltransferase from Aloe barbadensis was employed to introduce the first C-linked glucose and then a cyclomaltodextrin glucanotransferase from Bacillus licheniformis was used to extend the sugar chain.A total of twenty C-oligosaccharides with 2-6 sugars were synthesized from scale-up reactions and exhibited good water solubility and sodium-dependent glucose transporter 2(SGLT2)inhibitory ***,a glucoamylase was used to control the length of the sugar chain and the C-maltosides were efficiently *** findings not only expanded the structural diversity of C-oligosaccharides,but also provided a strategy for the modification of C-glycoside drugs to improve the druggability.

关键词： C-Oligosaccharides C-Glycosyltransferase Cyclomaltodextrin glucanotransferase Glucoamylase Enzymatic synthesis SGLT2 inhibitory activity

Consensus Analysis of Fractional Multi-Agent Systems with Delayed Distributed PI Controller

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Journal of Systems Science & Complexity 2023年第1期36卷 205-221页

作者： xie Yingkang MA qian School of Automation Nanjing University of Science and TechnologyNanjing 210094China

The consensus problem for fractional multi-agent systems(MASs)with time delay is *** distributed fractional proportional-integral(PI)-type controller is designed so that the consensus of the proposed systems is ***,explicit condition to determine the crossing directions is *** results show that with the increase of time delay,the closed-loop system has two different dynamic characteristics:From consensus to nonconsensus and consensus ***,delay margin within which consensus of MASs will always hold is *** results should provide useful guidelines in the consensus analysis and in the analytical design of the distributed controllers.

关键词： Consensus switching crossing direction fractional multi-agent systems fractional PI controller time delay