oalib

Publish in OALib Journal

ISSN: 2333-9721

APC: Only $99

Submit

Any time

2019 ( 33 )

2018 ( 600 )

2017 ( 658 )

2016 ( 666 )

Custom range...

Search Results: 1 - 10 of 32979 matches for " 凤尔银 "
All listed articles are free for downloading (OA Articles)
Page 1 /32979
Display every page Item
Ar-CS2体系势能面和微波谱的从头算研究
An ab initio study of the potential energy surface and microwave spectra for the Ar-CS2 complex

陈健,仁刚,,黄武英
- , 2016,
Abstract: 本文采用单双迭代(包括非迭代三重激发)耦合簇CCSD(T)方法,使用了扩展的相关一致基组aug-cc-pVTZ,并且加入了(3s3p2d2f1g)中心键函数,计算得到Ar-CS2体系的势能面。结果显示势能面有一个全局极小值和两个等价的局域极小值,为T型结构。全局极小值位于R = 6.936 a0,θ=90o 处,势能为-273.89 cm-1 。两个局域极小值分别位于θ=0o 和θ=180o ,R = 9.960 a0 的位置上,势能为-165.391 cm-1。在该势能面的基础上,通过求解体系的薛定谔方程,计算出体系( J≤10)的束缚态能级及微波跃迁频率,拟合得到体系的光谱常数,与实验结果吻合较好。
The ab initio potential energy surface of Ar-CS2 complex was calculated using the coupled-cluster singles and doubles with noniterative inclusion of connected triples [CCSD(T)]. The aug-cc-pVTZ basis sets with an additional set of midbond functions (3s3p2d2f1g) were used. The potential energy surface (PES) has a T-shaped global minimum and two equivalent local linear minima. The global minimum locates atR = 6.936 a0,θ=90owith energy of -273.89 cm-1. The two equivalent local minima with energy of -165.391 cm-1 are located at the linear geometry for R = 9.960 a0. Based on the PES, we calculated the bound state energies up to J=10 for Ar- CS2 by solving the Schr?dinger equation. The microwave transition frequencies were also investigated. The calculated spectroscopic constants are in good agreement with the experimental results.
he-lih体系转动非弹性碰撞的理论研究
,黄武英,董书宝,崔执
物理化学学报 , 2005,
Abstract:
Kr-CS2体系势能面及束缚态能级的理论研究
Theoretical study of the potential energy surface and bound state energies for Kr-CS2 complex

黄武英,仁刚,卢悦,朱超,
- , 2017,
Abstract: 本文采用单双迭代(包括非迭代三重激发)耦合簇CCSD(T)方法,对C、S原子采用aug-cc-PVTZ基组,对Kr原子采用cc-PVTZ ?CDK基组,并且加上中心键函数(3s3p2d2f1g),计算得到Kr-CS2体系的势能面。该势能面为T型结构,存在一个全局极小值和两个等价的局域极小值。全局极小值位于R =7.05 a0,θ= 90°处,势能值为-396.194 cm-1。两个局域极小值分别位于R = 10.15 a0,θ= 0°和180°处,势能为-243.647 cm-1。利用该势能面,通过数值求解相应的薛定谔方程,计算得出体系J≤10的束缚态能级及微波谱跃迁频率,并通过跃迁频率拟合得到相应的光谱常数。
The potential energy surface of Kr-CS2 complex was calculated using the coupled-cluster singles and doubles with noniterative inclusion of connected triples [CCSD(T)]. The aug-cc-PVTZ basis sets for C and S and the cc-PVTZ-DK basis set for Kr were used with an additional set of midbond functions (3s3p2d2f1g). The potential energy surface (PES) has a T-shaped global minimum and two equivalent local linear minima. The global minimum locates at R =7.05 a0, θ= 90°with energy of -396.194 cm-1. The two equivalent local minima with energy of -243.647 cm-1 are located at the linear geometry for R = 10.15a0,θ= 0°and 180°. Based on the PES, the bound state energies up to J≤10 for Kr- CS2 are calculated by solving the Schr?dinger equation. The microwave spectra and the spectroscopic constants were investigated.
激光诱导NO2分子500—532nm区荧光激发谱的实验研究
崔执,陈 东,,季学韩,陆同兴,李学初
物理学报 , 2000,
Abstract: 用准分子激光抽运可调谐染料窄带激光测定了室温下NO2分子500—532nm区高分辨荧光激发谱,在两个较强吸收区505—510nm和513—520nm范围内标识了25个振动带,并作了转动分析,得到了相应的带头位置、转动常数和旋-转偶合常数等分子光谱常数,在25个振动带中有5个谱带是新发现的,所有得到转动分析的谱线均属于平行跃迁X~ 2 A1—A~2B2,对实验结果的分析表明电子激发态A~
中国驯鹿消化道的结构特点
刘为民,,都格斯仁,乔灵,敦木图,嘎拉扎布
华北农学报 , 2001, DOI: 10.3321/j.issn:1000-7091.2001.01.025
Abstract: 对分布于中国东北地区的驯鹿消化道进行了大体解剖学的观察。驯鹿无鼻唇镜,仅有不发达的唇镜。舌无叶状乳头。雌、雄鹿均具有上犬齿。主要的唾液腺包括腮腺、下颌腺、单口舌下腺。胃包括瘤胃、网胃、瓣胃、皱胃。升结肠分为初袢、旋袢和终袢。旋袢具有5周向心回和5周离心回,在离心回的最后1周具有1个“S”状袢。
Ne-HCN体系v3正则模下红外谱的理论研究
The theoretical study of the infrared spectra for Ne-HCN in the v3 normal-mode vibration of HCN

黄武英,卢悦,沈烨,朱超,段瑞,时春峰,
- , 2018,
Abstract: 本文采用单双迭代耦合簇理论CCSD(T)方法,采用扩展的相关一致基组aug-cc-pVQZ以及中心键函数 (3s3p2d2f1g),对Ne-HCN体系三维势能面和对应于HCN反对称伸缩振动(v3 正则模)下的红外谱进行了理论研究。在保持HCN分子质心不变的情况下,通过将对应不同正则坐标Q3值的七个二维势能面进行六阶多项式插值可以得到Ne-HCN体系三维势能面。在振动绝热近似下,利用三维势计算得到体系基态v3=0 和第一激发态v3=1 两个振动平均势并用其计算了对应的振动能级。每个绝热势均有两个极小值分别对应于对应线性(全局极小)和近T型构型(局域极小)。基态的全局极小值位于R = 8.04 a0 ,阱深为-60.99 cm?1,第一激发态的全局极小值位于R = 8.08 a0 , 阱深为-59.94 cm?1。在HCN分子v3振动模式下,计算得到的104条红外谱线,并对该模式下的红外光谱常数进行预测。
The potential energy surface (PES) and the infrared spectrum involving anti-symmetric stretching vibration of the monomer HCN molecule are investigated systematically. Calculations have been performed using single and double excitation couple-cluster theory CCSD (T). The augmented correlation-consistent polarized valence quadruple-zeta basis set (aug-cc-PVQZ) with an additional (3s3p2d2f1g) set of bond functions are used to calculate the interaction potential of system. The three-dimensional PES of the Ne-HCN system is achieved by interpolating along Q3 using a six-order polynomial to the seven two-dimensional potential energy surfaces corresponding to the different Q3 coordinates with the fixed center of mass of HCN. Two vibrationally averaged potentials of the complex with HCN molecule at both the ground state(v3=0) and the first vibrational excited states (v3=1 ) are generated based on the three-dimensional PES with the adiabatic approximation. The two vibrational adiabatic surfaces are further used to calculate the bound rovibrational states and the infrared spectrum for the complexes. Each potential is characterized by a global linear minimum and a T-shaped minimum. For the Ne-HCN complex, the global minimum of the ground state locates at R = 8.04 a0 with a depth of -60.99 cm?1, and the global minimum of the first vibrational excited states locates at R = 8.08 a0 with a depth of -59.94 cm?1. The 104 infrared transitions frequencies of Ne-HCN and the molecular constants associated with the v3 normal mode of HCN are predicted.
Theoretical study of the potential energy surface and differential scattering cross sections of He-HI complex
He-HI复合物势能面及微分散射截面的理论研究

Yu Chun-Ri,Feng Er-Yin,Cheng Xin-Lu,Yang Xiang-Dong,
余春日
,,程新路,杨向东

物理学报 , 2007,
Abstract: The intermolecular potential energy surface for He-HI complex has been first calculated by employing supermolecule method and the single and double excitation coupled-cluster with a noniterative perturbation treatment of triple excitation CCSD(T)approach using a large basis set containing the bond function set 3s3p2d1f.The potential energy surface has two potential wells.The global minimum with a well depth of 4.473 meV has been found for the linear He-I-H configuration with R,the distance of the He atom and the center of mass of the HI molecule,of 0.363?nm.In addition to the global minimum,there is a second minimum corresponding to the linear He-H-I configuration with a well depth of 2.996 meV and R of 0.442?nm.Then the analytic expression of the interaction potential for the He-HI complex of the ground state has been obtained by utilizing the Barker potential-type analytic function to fit the calculated intermolecular energy data.On the basis of the above results,the differential scattering cross sections(DCS)at the energy of 100?meV for collision between He atom and HI molecule have been calculated using the quantum close-coupling method.Finally,the validity of the potential energy surface of the He-HI system has been verified by comparing it with the CCSD(T)potential energy surface of the He-HX(X=F,Cl,Br)systems and by comparing their DCS at the same collision energy.
Partial wave scattering cross sectionsfor He--HBr collision
Partial wave scattering cross sections for He-HBr collision

Yu Chun-Ri,Feng Er-Yin,Wang Rong-Kai,Yang Xiang-Dong,
余春日
,,汪荣凯,杨向东

中国物理 B , 2006,
Abstract: A new anisotropic potential is fitted to {\it ab initio} data. The close-coupling approach is utilized to calculate state-to-state rotational excitation partial wave cross sections for elastic and inelastic collisions of He atom with HBr molecule based on the fitted potential. The calculation is performed separately at the incident energies: 75, 100 and 200~meV.The tendency of the elastic and inelastic rotational excitation partial wave cross sections varying with total angular quantum number $J$ is obtained.
Low-temperature collisions of Na2 with He
He-Na2体系低温下的冷碰撞研究

Wang Yue,Dong De-Zhi,Li Wei-Yan,Feng Er-Yin,Cui Zhi-Feng,
王悦
,董德智,李伟艳,,崔执

物理学报 , 2009,
Abstract: 在已经拟合好的He-Na2体系势能面上,根据原子-双原子分子的非反应性碰撞动力学的相关基本理论,在空间固定坐标系下,采用严格的密耦方法求解了He原子和Na2分子的转动非弹性碰撞动力学方程.并对He-Na2体系的微分散射截面、积分截面作了详细的分析,结果与实验符合得比较好.结果表明:(1)弹性散射(Δj=0)截面远大于非弹性截面;(2)较小Δj的跃迁主要产生前向散射,随着Δj的增加,后向散射的几率增加
Theoretical study of the anisotropic interaction potential and partial scattering cross sections for He-HCl system
He-HCl体系各向异性势及分波散射截面的理论研究

Yu Chun-Ri,Huang Shi-Zhong,Feng Er-Yin,Wang Rong-Kai,Cheng Xin-Lu,Yang Xiang-Dong,
余春日
,黄时中,,汪荣凯,程新路,杨向东

物理学报 , 2006,
Abstract: 首先用BFW势函数形式拟合了在CCSD(T)/aug-cc-pVQZ理论水平下计算的He-HCl相互作用能数据,获得了He原子与HCl分子相互作用的各向异性势;然后采用CC近似方法计算了He-HCl碰撞体系的微分散射截面和分波散射截面,并总结了分波散射截面的变化规律.结果表明,拟合势不但表达形式简洁,而且较好地描述了He-HCl系统相互作用的各向异性特征;利用碰撞体系分子间势的量子化学从头计算结果,可解决势能参数难以确定的问题.对进一步研究原子与分子碰撞机理有一定参考价值.
Page 1 /32979
Display every page Item


Home
Copyright © 2008-2017 Open Access Library. All rights reserved.