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The structure and the analytical potential energy function of NH_2(X^2B_1)

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Chinese Physics B 2008年第6期17卷 2085-2089页

作者：刘玉芳蒋利娟马恒孙金锋 Department of Physics Henan Normal University

This paper reports that the equilibrium structure of NH2 has been optimized at the QCISD/6-311＋＋G （3df, 3pd） level. The ground-state NH2 has a bent （C2v, X^2B1） structure with an angle of 103.0582°. The geometrical structure is in good agreement with the other calculational and experimental results. The harmonic frequencies and the force constants have also been calculated. Based on the group theory and the principle of microscopic reversibility, the dissociation limits of NH2（C2v, X^2B1） have been derived. The potential energy surface of NH2（X^2B1） is reasonable. The contour lines are constructed, the structure and energy of NH2 reappear on the potential energy surface.

关键词： molecular structure analytical potential energy function dissociation limits

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 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

potential energy curves and analytical potential energy functions of the metastable states of B2^＋＋

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Chinese Physics B 2006年第9期15卷 1981-1986页

作者：张晓燕杨传路高峰任廷琦 Department of Physics Yantai Normal University Yantal 264025 China

The multi-reference configuration interaction method and aug-cc-pvqz （AVQZ） have been used to calculate potential energy curves （PECs） of the singlet and triplet states of the riu and rig symmetry of B2＋＋. All of the four states （^l∏u, ^1∏g, ^3∏u and ^3∏g） are found to be metastable states, though the potential well of ^3∏u symmetry is very shallow. Based on the PECs, the analytical potential energy functions （APEFs） of these states have been fitted using the least square fitting method and two models of function. The spectroscopic parameters of each state are also calculated, and are compared with other investigations in the literature. The credibility and veracity of the two functions are evaluated. Some ideas to improve the fitting accuracy are presented. Also the vibrational levels for each state are predicted by solving the SchrSdinger equation of nuclear motion.

关键词： potential energy curves analytical potential energy function spectroscopic parameter,metastable state

Theoretical study on the complexes of He,Ne and Ar

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Chinese Physics B 2010年第12期19卷 161-167页

作者：童小菲杨传路肖静王美山马晓光 School of Physics Ludong University

This paper investigates the effect of basis sets through the potential energy curves （PECs） of six rare gas complexes He2, Ne2, Ar2, HeiNe, He-Ar, and Ne-Ar. The coupled cluster singles and doubles method with perturbative treatment of triple excitations, doubly augmented basis sets of d-aug-cc-pVQZ, bond functions, and basis set superposition errors are employed. The diffuse function is more effective than the polarization function on describing the dissociation energy. The PECs are fitted into analytical potential energy functions （APEFs） using three expressions. It is found that all the expressions are suitable for describing the complexes of rare gases. Based on these APEFs, the spectroscopic parameters are calculated and the results are compared with the theoretical and experimental data available in the literature.

关键词： potential energy curve analytical potential energy function spectroscopic parameter

Accurate calculation of the potential energy curve and spectroscopic parameters of X^2Σ^+ state of ^(12)Mg^1H

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Chinese Physics B 2015年第4期24卷 170-174页

作者：伍冬兰谭彬谢安东闫冰丁大军 Institute of Atomic and Molecular Physics Jilin University College of Mathematics and Physics Jinggangshan University Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy Jilin University

High level calculations on the ground state of 12Mg1H molecule have been performed using multi-reference configuration interaction （MRCI） method with the Davidson modification. The core-valence correlation and scalar relativistic corrections are included into the present calculations at the same time. The potential energy curve （PEC） of the ground state, all of the vibrational levels and spectroscopic parameters are fitted. The results show that the levels and spectroscopic parameters are in good agreement with the available experimental data. The analytical potential energy function （APEF） is also deduced from the calculated PEC using the Murrell-Sorbie （M-S） potential function. The present results can provide a helpful reference for the future spectroscopic experiments or dynamical calculations of the molecule.

关键词： multi-reference configuration interaction potential energy curve analytical potential energy function spectroscopic parameters

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