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Analytical potential energy function for the ground state(~1A_1) of hydrogen isotopic D_2O molecule

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Science China(Physics,Mechanics & Astronomy) 2009年第4期52卷 566-573页

作者： RUAN Wen LUO WenLang ZHANG Li ZHU ZhengHe Institute of Atomic and Molecular Physics Sichuan UniversityChengdu 610065China College of Mathematics and Physics Jinggangshan UniversityJi’an 343009China

The present work is to construct the potential energy function of isotopic molecules. The so-called molecular potential energy function is the electronic energy function under Born-Oppenheimer approximation,in which the nuclear motions(translational,rotational and vibration motions) are not included,therefore,its nuclear vibration motion and isotopic effect need to be considered. Based on group theory and atomic and molecular reactive statics(AMRS),the reasonable dissociation limits of D2O(1A1)are determined,its equilibrium geometry and dissociation energy are calculated by density-functional theory(DFT) B3lyp,and then,using the many-body expansion method the potential energy function of D2O(1A1) is obtained for the first time. The potential contours are drawn,in which it is found that the reactive channel D + OD→D2O has no threshold energy,so it is a free radical reaction. But the reactive channel O + DD→D2O has a saddle point. The study of collision for D2O(1A1) is under way.

关键词： D_2O(~1A_1) isotopic effect many-body expansion theory analytical potential energy function

The structure and the potential energy function of AlSO(C_S,X^2A″)

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Chinese Physics B 2011年第5期20卷 227-231页

作者：杨则金高清河李劲令狐荣锋郭云东程新路朱正和杨向东 School of Science Zhejiang University of Technology School of Information Technology Liaoning University of Traditional Chinese Medicine Hainan Provincial Key Laboratory of Research on Utilization of Si-Zr-Ti Resources College of Material and Chemical EngineeringHainan University School of Physics and Electronic Science Guizhou Normal University School of Physics and Electronic Information Engineering Neijiang Normal University Institute of Atomic and Molecular Physics Sichuan University

By using the B3P86/aug-cc-pvtz method, the accurate equilibrium geometry of the AlSO （Cs, X2AH） molecule has been calculated and compared with available theoreticM values. The obtained results show that the AlSO molecule has a most stable structure with bond lengths of ROA1= 0.1864 nm, ROS=0.1623 nm, RAIS=0.2450 nm, together with a dissociation energy of 13.88 eV. The possible electronic states and their reasonable dissociation limits for the ground state of the AlSO molecule were determined based on the principle of atomic and molecular reaction statics. The analytic potential energy function of the AlSO molecule was derived by the many-body expansion theory and the contour lines were constructed for the first time, which show the internal information of the AlSO molecule, including the equilibrium structure and stable point. The analysis demonstrates that the obtained potential energy function of AlSO is reaSonable and successful and the present investigations provide important insights for further study on molecular reaction dynamics.

关键词： ALSO analytic potential energy function many-body expansion theory

The analytical potential energy function of flue gas SO_2(X^1A_1)

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Chinese Physics B 2012年第4期21卷 207-212页

作者：伍冬兰谢安东余晓光万慧军 College of Mathematics and Physics Jinggangshan UniversityJi'an 343009China

The equilibrium structure of flue gas SO2 is optimized using the density functional theory （DFT）/B3P86 method and CC-PV5Z basis. The result shows that it has a bent （C2v, X1A1） ground state structure with an angle of 119.1184°. The vibronic frequencies and the force constants are also calculated. Based on the principles of atomic and molecular reaction statics （AMIIS）, the possible electronic states and reasonable dissociation limits for the ground state of SO2 molecule are determined. The potential functions of SO and 02 are fitted by the modified Murrell-Sorbie＋c6 （M-S＋c6） potential function and the fitted parameters, the force constants and the spectroscopic constants are obtained, which are all close to the experimental values. The analytic potential energy function of the SO2 （X1A1） molecule is derived using the many-body expansion theory. The contour liues are constructed, which show the static properties of SO2 （XIA1）, such as the equilibrium structure, the lowest energies, the most possible reaction channel, etc.

关键词： flue gas SO2 analytical potential energy function many-body expansion theory

The Molecular Structure and Potential Energy Function for Ne-HF System

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原子与分子物理学报 1999年第3期16卷 36-41页

作者： HUANG Zheng a, RAN Ming b, ZHU Zheng he b (a. Department of Applied Physics Southwest Jiaotong University, Chengdu 610031, China b. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China) Department of Applied Physics Southwest Jiaotong University Chengdu 610031 China Department of Chemistry Sichuan Normal University Chengd 610066 China Institute of Atomic and Molecular Physics Sichuan University Chengdu 610065 China

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关键词： Ne-HF ab initio many-body expansion theory Analytical potential energy function

The molecular structure and analytical potential energy function of HCO （X^2A＇）

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Chinese Physics B 2007年第5期16卷 1290-1294页

作者：伍冬兰程新路杨向东谢安东 Institute of Atomic and Molecular Physics Sichuan University Chengdu 610065 China College of Mathematic and Physical Jinggangshan College Ji'an 343009 China

In this paper the equilibrium structure of HCO has been optimized by using density functional theory （DFT）/ B3P86 method and CC-PVTZ basis. It has a bent （Cs, X^2A＇） ground state structure with an angle of 124.4095 °. The vibronic frequencies and force constants have also been calculated. Based on the principles of atomic and molecular reaction statics, the possible electronic states and reasonable dissociation limits for the ground state of HCO molecule have been determined. The analytic potential energy function of HCO （X^2A＇） molecule has been derived by using the many-body expansion theory. The contour lines are constructed, which show the static properties of HCO （X^2A＇）, such as the equilibrium structure, the lowest energies, etc. The potential energy surface of HCO （X^2A＇） is reasonable and very satisfactory.

关键词： HCO (formyl radical) analytical potential energy function many-body expansion theory