共查询到17条相似文献,搜索用时 109 毫秒
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利用QCISD(T),SAC-CI方法和cc-pVQZ,aug-cc-pVTZ,6-311++G及6-311++G(3df,2pd)基组,对MgH分子的基态X2Σ+,第一简并激发态A2Π和第二激发态B2Σ+的结构进行优化计算.通过对4个基组计算结果进行比较,得出6-311++G(3df,2pd)基组为最优基组.使用
关键词:
分子结构与势能函数
激发态
Murrell-Sorbie函数
C6函数')" href="#">Murrell-Sorbie+C6函数 相似文献
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用密度泛函理论B3LYP方法计算研究AuZn和AuAl分子基态与低激发态的结构与势能函数,导出分子的光谱数据.结果表明,AuZn和AuAl分子基态分别为X2Σ和X1Σ,基态与低激发态的势能函数均可用Murrell-Sorbie函数来表达.AuZn分子低激发态a4Σ的绝热激发能为43529kJ/mol,AuAl分子低激发态a3Σ的绝热激发能为19991kJ/mol.计算固体AuZn和AuAl的内能和熵时,近似以气体分子的电子能和振动能代替固体分子的内能,用电子熵和振动熵代替固体分子的熵.在此近似下,计算得到AuZn和AuAl基态与低激发态固态分子生成反应热力学性质与温度的关系.
关键词:
AuZn和AuAl
B3LYP
热力学性质
势能函数 相似文献
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用原子分子反应静力学原理推导出CrHn(n=0,+1,+2)的电子状态及其离解极限. 对H原子采用6-311++G**基组,对Cr原子采用SVP(split valence polarization)全电子基组,用B3PW91方法计算了它们的平衡几何、电子状态,在此基础上分别计算CrH,CrH+的Murrell-Sorbie解析势能函数和CrH2+的解析势能函数及其对应的力常数、光谱参数,理论计算值与实验值和文献计算值符合较好. 从离解极限和通道解释了不同的势能函数形状. 计算表明:CrH+的势能曲线均具有对应于稳定平衡结构的极小点,说明CrH+可稳定存在. 而CrH2+离子的势能曲线对应于不稳定的排斥态,说明CrH2+是不稳定的.
关键词:
n(n=0')" href="#">CrHn(n=0
+2)
势能函数
光谱参数
稳定性 相似文献
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提出一种构造解析势能函数的新方法,得到一种六参数解析势能函数,该势能函数适用于多种基本类型的双原子分子.用同核中性基态双原子分子Li2-X1Σg+、Na2-X1Σg+,异核带电基态双原子分子离子(BC)--X3∏,异核中性激发态双原子分子PbS-A1Σ+、BaO-A1Σ,异核带电激发态双原子分子离子(CS)+-A2∏,同核中性激发态双原子分子K2-B1∏u,同核带电激发态双原子分子离子N2+-B2Σu+等共36个算例对该势能函数进行验证,计算结果与RKR(Rydberg-Klein-Rees)数据或振动能谱实验数据高精度符合.同时发现,在分子振动能谱计算精度方面,该势能函数总体上优于Murrell-Sorbie势能函数. 相似文献
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采用多参考组态相互作用(MRCI)方法,结合aug-cc-pV6Z(AV6Z)基组,计算了C2+(X4Σg-,14Σu+)的势能曲线,计算过程中考虑了Davidson修正和相对论效应,并将结果外推至完备基组(CBS)的极限.基于得到的单点能量,用最小二乘法方法进行了Murrell-Sorbie函数拟合,得到了势能函数解析式(APEF).基于APEF,计算了C2+(X4Σg-,14Σu+)离子体系的离解能De,平衡核间距Re,光谱常数ωe,ωeχe,Be,αe,结果与实验和其他理论计算值符合... 相似文献
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采用从头计算的多参考组态相互作用方法和含扩散基的3个基组aug-cc-PVXZ (X=D,T,Q) 计算了SO和ClO分子及其分子离子的势能曲线,确定了平衡几何结构、离解能,并采用Feller拟合递推方法得到了基函数为无穷大计算水平值. 确定了SO-,ClO+,ClO-分子离子的基态. 通过Murrell-Sorbie势能函数和最小二乘法拟合得到了解析势能函数. 基于所得的势能函数,通过解核运动的薛定谔方程得到振
关键词:
多参考组态相互作用
势能曲线
解析势能函数
光谱常数 相似文献
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Ab initio calculation of accurate dissociation energy, potential energy curve and dipole moment function for the A1∑ + state 7LiH molecule 下载免费PDF全文
The reasonable dissociation limit of the A1∑+ state
$^{7}$LiH molecule is obtained. The accurate dissociation energy and the
equilibrium geometry of this state are calculated using a
symmetry-adapted-cluster configuration-interaction method in complete active space
for the first time. The whole potential energy curve and the dipole moment
function for theA1∑+ state are calculated over a wide
internuclear separation range from about 0.1 to 1.4\,nm. The calculated
equilibrium geometry and dissociation energy of this potential energy curve
are of R_{\e}=0.2487\,nm and D_{\e}=1.064\,eV, respectively. The unusual negative
values of the anharmonicity constant and the vibration-rotational coupling
constant are of \textit{\omega }_{\e}\textit{\chi
}_{\e}=--4.7158cm^{ - 1} and \textit{\alpha
}_{\e}=--0.08649cm^{ -1}, respectively. The vertical excitation
energy from the ground to the
A1∑+ state is calculated and the value is of 3.613\,eV at
0.15875nm (the equilibrium position of the ground state). The highly
anomalous shape of this potential energy curve, which is exceptionally flat
over a wide radial range around the equilibrium position, is discussed in
detail. The harmonic frequency value of 502.47cm1 about this state
is approximately estimated. Careful comparison of the theoretical
determinations with those obtained by previous theories about the
A1∑+ state dissociation energy clearly shows that the present
calculations are much closer to the experiments than previous theories, thus
represents an improvement. 相似文献
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A. V. Burenin 《Optics and Spectroscopy》2009,107(2):228-234
An algebraic model that describes the internal dynamics of the ionic complexes ArH3+ and ArD3+ in the ground electronic-vibrational state taking into account the torsional motion of the structure of identical hydrogen
nuclei is constructed by symmetry-group chain methods. It is important that the correctness of this model is only limited
by the correctness of the choice of geometric symmetry of the internal dynamics of the ionic complex. 相似文献
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In the energy range 2.4 to 33.3 eVCM, relative cross sections have been measured forL α emission from impact of Ar+ ions in a beam on a H2 gas target. Absolute cross sections, obtained by normalization to literature data, are 1–10×10?16cm2 for metastable Ar+ and 1–20×10?18cm2 for ground state Ar+. In the former case, the dominant mechanism is probably dissociative electronic energy transfer, while in the latter case dissociative charge transfer is the most likely process. In addition, at the lowest energiesL α resulting from a chemiluminescent rearrangement Ar++H2→ArH++H(2p) has been observed. 相似文献
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William P. White Russell M. Pitzer C. Weldon Mathews Thom H. Dunning 《Journal of Molecular Spectroscopy》1979,75(2):318-326
Hartree-Fock and multiconfiguration Hartree-Fock calculations are reported on some low-lying Rydberg states of CF and the ground state of CF+. For the CF+ ground state, 1Σ+, the calculations give a bond length of 1.55 Å, a fundamental frequency of 1821 cm?1, and a dissociation energy of 6.9 eV. Many interactions between the valence and Rydberg state manifolds are revealed. Also a strong mixing of the 3dσ and 4sσ components due to an accidental degeneracy is described. 相似文献
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Based on group theory and atomic and molecular reactive statics (AMRS), the ground state X3Σ? and excited state 1Σ+ of UO and their reasonable dissociation limits are derived successfully. Using the MP2 method with the relativistic e? ective core potential and valence electron basis set (5s4p3d4f)/[3s3p2d2f] for the U atom and basis set 6-311G* for the O atom, the present work has calculated the potential energy curves for the ground state Χ3Σ? and excited state 1Σ+ of UO. The equilibrium distance and dissociation energy are 0.1833 nm and 6.9241 eV for the Χ3Σ? state, and 0.1825 nm and 8.8756eV for the 1Σ+ state. Spectroscopic data are derived for the first time. 相似文献
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运用Gaussian03软件包,采用密度泛函理论中的B3P86 方法,结合6-311++G**(3df,3pd) 基组对基态SiF2分子的平衡电子结构和谐振频率进行了优化计算,得到了其稳定结构为C2v构型.SiF2基态电子态为X1A1,平衡核间距RSi—F=0.1061 nm,键角αF—Si—F=100.6762°,离解能De=13.8 eV.应用多体项展式理论推导了基态SiF2分子的解析势能函数,其等值势能图准确地再现了SiF2分子的平衡构型特征和能量变化.
关键词:
2')" href="#">SiF2
Murrell-Sorbie函数
多体项展式理论 相似文献