共查询到19条相似文献,搜索用时 156 毫秒
1.
根据所得到Kr HF体系的两种弱结合分子的结构参数、离解能和谐性力常数 ,采用多体项展式方法 ,对Kr HF体系的性质和势能函数重新进行了研究。导出KrHF(X1Σ+)基态分子的分析势能函数 ,获得KrHF(X1Σ+)体系的势能面。考察了这个势能函数的基本性质 ,准确地复现出Kr HF分子的平衡结构特征 相似文献
2.
为了弄清BBr在金属蚀刻中的机理 ,需了解BBrn(n =0、+ 1、+ 2 )分子及离子体系势能函数和稳定性的信息 ,用原子分子反应静力学原理推导出了BBrn(n =0、+ 1、+ 2 )的基态电子状态及其离解极限 .基于cc pVDZ基组 ,用B3LYP方法计算了他们的平衡几何、电子状态 ,在此基础上分别计算了BBr、BBr+ 的Murrell Sorbie解析势能函数和BBr2 + 的解析势能函数及其对应的力常数、光谱参数 .BBrn(n =+ 1、+ 2 )离子的垂直电离势为 :I+ =9.583 675eV ,I+ + =2 9.3 4 2 3 4eV .计算表明 ,BBr+ 、BBr2 + 的势能曲线均具有对应于稳定平衡结构的极小点 ,说明BBr+ 、BBr2 + 可稳定存在 相似文献
3.
应用密度泛函理论的B3LYP方法和6-311++g(d,p)基组,研究Li2、LiS和Li2S分子的基态构型.结果表明它们的基电子态分别为X1Σg+、X2Π和X1Σg+.通过非线性曲线拟合,得到基态LiS和Li2分子的4参数Murrell-Sorbie分析势能函数,计算它们的光谱参数和力常数.基于多体项展式理论得到了基态Li2S分子的单重态势能面的分析函数.利用得到的分析势能函数重构基态单重Li2S分子的旋转图、伸缩图和旋转伸缩图,准确地再现了Li2S分子的静态特征,如平衡结构,最低能量,合理反应通道.从等值势能面图看出,反应Li+S+Li→Li2S是一个无阈值反应.S原子攻击Li2分子的反应通道上,有一个过渡态.Li原子攻击LiS分子通道上也有一个过渡态. 相似文献
4.
AlN,GaN和InN分子基态的结构和解析势能函数(英文) 总被引:1,自引:1,他引:0
采用密度泛函理论的B3LYP/6-311+G(3df)方法优化计算了A1N,GaN和InN分子基态的平衡结构、振动频率和离解能.根据原子分子反应静力学原理,导出了A1N,GaN和InN分子的合理离解极限,利用Murrell-Sorbie势能函数和从头算结果得到基态相应的解析势能函数并由光谱数据和解析势能函数的关系计算了基态的光谱数据(α_e,B_e,ω_e和ω_ex_e),计算结果与实验数据符合得相当好. 相似文献
5.
6.
采用密度泛函B3LYP方法在6-311+g(d,p)基组水平上对MgNi、Mg2和Mg2Ni分子的各种可能的结构进行优化,得到了它们的几何构型、平衡核间距、离解能和谐振频率.采用最小二乘法拟合MgNi和Mg2分子的Murrell-Sorbie势能函数,在此基础上导出光谱数据和力常数.通过多体项展式理论导出Mg2Ni分子的解析势能函数,并绘出了Mg2Ni分子的等值势能面,其等值势能面正确地反应了基态Mg2Ni分子的平衡构型特征. 相似文献
7.
8.
9.
采用从头算的偶合族理论和组态相互作用方法对NH, NO, HNO 自由基的基态结构进行研究, 借助多体项展式理论导出HNO 自由基的势能函数并绘制了等值势能图. 首次报道了HNO 自由基对称伸缩振动和旋转势能图中, 在O+NH→HNO, H+NO→HNO, N+HO→HNO 反应通道上都有鞍点出现, O 原子需要越过1.153 eV 的能垒, H 原子须克服1.683 eV 的能量, N 原子须克服2.126 eV 的能量才能生成稳定的HNO 自由基. 同时也首次报道了HNO(X1A’)自由基的同分异构体HON(X3A") 在势能曲线中的位置及HNO↔HON 转变所需的能量.
关键词:
HNO
从头算
势能曲线 相似文献
10.
运用单双取代耦合簇(CCSD)方法,选择基组6-311+g(2df)对基态B2、Al2分子和基组6-311g(3df)对基态AlB分子的微观结构进行优化计算,采用最小二乘法拟合得到B2、Al2和AlB分子的势能函数,并得到了与实验值符合很好的光谱常数.采用同种方法,选择6-31g基组,对基态AlB2和Al2B分子的结构进行优化计算.运用原子分子反应静力学原理得到离解极限.在此基础上,采用多体项展式法,得到AlB2和Al2B分子基态解析势能函数,该势能函数准确再现了AlB2和Al2B分子基态平衡结构特征. 相似文献
11.
This paper studies the quantum stereodynamics of the F +
HD(υ = 0, j = 0) → HD + F/HF + D reaction at the
collision energies of 0.52 and 0.87~kcal/mol. The quantum scattering
calculations, based on Stark-Werner potential energy surfaces, show
that the differential cross sections for the HF(υ' = 2) +
D and DF(υ' = 3) + H channels are consistent with
the recent theoretical results. Furthermore, the product
rotational angular momentum orientation and alignment have been
determined for some selected rovibrational states of the HF + D and
DF + H channels. 相似文献
12.
Mixed quantum-classical calculations using propagation of 3D wavepackets in hyperspherical coordinates have been performed for the F + H2 → HF + H reaction using two different potential energy surfaces. Vibrationally resolved cross-sections show good agreement with those obtained from accurate quantum mechanical calculations. 相似文献
13.
基于多体展式方法所导出的N2HF的分析势能函数,用准经典的Monte Carlo轨迹法研究了N2HF(v′,J′)→N2+HF(v″,J″)振转非弹性碰撞过程.结果指出:N2对HF的振动能级的粒子分布影响较大,在较低相对平动能下,对HF转动能级有弛豫作用. 相似文献
14.
用从头计算法QCISD/6-311++G**得到了HF(X1Σ+)的势能曲线,基于Dunham方法得到了HF(X1Σ+)的光谱常数,从而得到了(3→1,2→0)的泛频跃迁精细结构,计算值与实验值吻合较好。用几种不同的方法计算了HF(X1Σ+)的各阶力常数,其计算结果比较一致。 相似文献
15.
Intense up-conversion emissions of yb3+/Dy3+ co-doped A12O3 nanopowders prepared by non-aqueous sol-gel method*
下载免费PDF全文
![点击此处可从《中国物理 B》网站下载免费的PDF全文](/ch/ext_images/free.gif)
Yb 3+ /Dy 3+ co-doped Al2O3 nanopowders have been prepared by the non-aqueous sol-gel method and their up- conversion photoluminescence spectra are measured under excitation by a 980-nm semiconductor laser. The results show that there are comparatively abundant spectra of up-conversion emissions centered at 378, 408, 527 and 543, and 663 nm, corresponding to4G9/2 → 6H13/2,4G9/2→6H11/2 ,4I15/2 →6H13/2 , and 4F9/2 → 6H11/2 transitions of Dy 3+ , respectively. Two-photon and three-photon processes are involved in ultraviolet, violet, green, and red up-conversion emissions. The energy transition between Yb3+ and Dy3+ is discussed. 相似文献
16.
应用扩展的LEPS势能面 ,对处于高碰撞能零振动激发 (Ecol=5 4 .18kJ/mol ,ν =0 ,j=0 )和低碰撞能低振动激发 (Ecol=7.5 6kJ/mol ,ν =1,j=0 )两种初始条件下的Sr+HF体系的竞争反应模式、定态分布函数Pν(b)以及反应碰撞能对产物SrF转动取向的影响进行了准经典轨线计算 ,计算结果与实验结果及相关理论符合得很好 ,且能给予实验以合理的动力学解释 . The quasiclassical trajectory method based on the extended LEPS potential energy surface has been employed here to investigate the reaction mechanism and features in the reaction Sr+HF→SrF+H at two reactional conditions (collision energy E c o l=54.18 kJ/mol, ν=0, j=0 and E c o l=7.56 kJ/mol, ν=1, j=0). The dynamical features in the competitive reaction modes are discussed and the stationary distribution function P ν(b) of the product SrF has already been deduced... 相似文献
17.
G. Emanuel N. Cohen T.A. Jacobs 《Journal of Quantitative Spectroscopy & Radiative Transfer》1973,13(12):1365-1393
A quantitative analysis of an HF cw chemical laser is presented that includes the influence of stimulated emission on the reacting medium. The numerically determined solutions encompass one-dimensional fluid mechanics, chemical kinetics, radiative de-excitation, and their mutual interaction. A comprehensive parametric study examines the effects due to changed plenum conditions, mixture ratios and cavity parameters. Best efficiency is obtained when the pumping is by the F + H2 reaction. Pumping by the chain reaction sequence F + H2 → HF(υ ≤ 3) + H and H + F2 → HF(υ ≤ 6) + F results in substantially lower efficiencies due to increased HF-HF vibration-translation deactivation. Detailed discussions are presented of (1) vibration-vibration and vibration-translation energy exchange, (2) chemical efficiency, (3) mechanisms that cause lasing termination, and (4) cavity operation with a selective grating. 相似文献
18.
SiF$lt;sub$gt;2$lt;/sub$gt;($lt;sup$gt;1$lt;/sup$gt;A$lt;sub$gt;1$lt;/sub$gt;)自由基的从头算及势能函数
下载免费PDF全文
![点击此处可从《物理学报》网站下载免费的PDF全文](/ch/ext_images/free.gif)
采用从头算的单双取代的二次组态相互作用方法及耦合簇理论对SiF2自由基的基态进行结构优化, 发现用单双取代的二次组态相互作用方法配有基组6-311G(2df)计算得到的结构参数、谐振频率、离解能及力常数与实验值最接近并优于文献值. 借助多体项展式理论导出SiF2自由基的势能函数并绘制了等值势能图. SiF2自由基对称伸缩振动和旋转势能图显示: 在SiF+F →SiF2反应通道上有鞍点出现, F原子需要越过4.38 eV的能垒才能生成稳定的SiF2自由基; 只能通过SiF+F→SiF2两个等价的通道才能生成稳定的SiF2 自由基, 并且该反应是有阈能的吸热反应.
关键词:
2')" href="#">SiF2
从头算
势能曲线 相似文献
19.
Dynamics of the reaction of O with H2 and its isotopic variants in different rotational excited states
下载免费PDF全文
![点击此处可从《中国物理 B》网站下载免费的PDF全文](/ch/ext_images/free.gif)
Scalar properties and vector correlations of the reactions of O+H 2 →OH+H, O+HD→OH+D, O+DH→OD+H, and O+D 2 →OD+D at collision energies of 25 and 34.6 kcal/mole have been studied via the quasi-classical-trajectory (QCT) method based on a BMS1 potential energy surface (PES). The generalized polarization-dependent differential cross section and the distributions of the dihedral angle at the collision energy of 34.6 kacl/mole are presented. The calculated results indicate that both the reagent rotational angular momentum and the mass factor have a significant influence on the scalar properties and vector correlations of the title reactions. 相似文献