Dissociation energy for the ground state of AlO from true potential energy curve

The true potential energy curve for the ground state of AlO has been extended up to the observed vibrational levels v = 22 using revised vibrational constants. The dissociation energy for the ground state of AlO has been estimated to be 4.15 ± 0.05 eV by the method of curve fitting. The Lippincott potential function has been used for fitting with the RKRV curve.     

Estimation of dissociation energy of the AsS molecule

Experimental potential energy curve for the X²Π state of AsS has been constructed using the method of Rydberg-Klein-Rees. The precise dissociation energy for the ground state has been estimated as 4.150±0.13 eV by the curve fitting procedure. The first ionization potential of the AsS molecule is found to be 8.66 eV.     

Dissociation energies for the electronic ground states of BeCl,GaH and LiH

The dissociation energies of the diatomic molecules BeCl, GaH and LiH have been computed by fitting empirical potential functions to the true potential energy curves for the electronic ground states of the molecules. The Lippincott three-parameter potential function, the five-parameter Hulburt-Hirschfelder potential function and the Szöke and Baitz electronegativity potential function have been used. The estimated dissociation energiesD ₀ ⁰ are 4·50, 3·09 and 2·94 eV for BeCl, GaH and LiH respectively. These values compare well with the experimental values.     

The dissociation energy of BiI derived from potential energy curves

The potential energy curve for the ground state of BiI has been constructed by the methods of Lakshman and Rao and of Jarmain. The dissociation energy is estimated to be 1.949±0.009 eV from fitting the three-parameter Lippincott potential function. The value recommended by Gaydon is 2.5±1.0 eV.     

PdCO分子结构与势能函数

用密度泛函理论的B3LYP方法,对钯原子采用LANL2DZ收缩价基函数,碳原子和氧原子采用AUG-cc-pVTZ基组,对PdC,PdO和PdCO体系的结构进行优化,计算表明：PdC分子基态为¹Σ⁺态,键长为R_e=0.17285nm,离解能为4.919eV.PdO分子基态的平衡核间距为0.18546nm,其电子态为³Π,离解能为2.455eV,并拟合得到Murrell-Sorbie势能函数;PdCO分子有两 关键词： PdCO 分子结构 势能函数     

On the Dissociation Energy of AsP Molecule

For the electronic ground state, X¹∑⁺, of AsP molecule, the true potential energy curve is constructed by the method of Rydberg-Klein-Rees. By curve fitting of the modified form of Lippincott's three-parameter empirical potential function, the dissociation energy is estimated to be 4.46±0.15 eV.     

Dissociation energy of the ground state of the CuH molecule

The dissociation energy of the ground state of the CuH molecule, which is observed in sun spots and in 19 Piscium, has been evaluated by fitting the Hulburt-Hirschfelder function to the RKRV curve. It is shown that the Hulburt-Hirschfelder potential reproduces the true curve more accurately than does the Loppincott function. The D₀ value obtained in the present study is 2.84eV, while the values reported by Herzberg and Beckel et al. are <2.89 and 2.80 ±0.12eV, respectively.     

SiF$lt;sub$gt;2$lt;/sub$gt;基态分子的结构与势能函数

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C_2v构型.SiF₂基态电子态为X¹A₁,平衡核间距R_Si—F=0.1061　nm,键角α_F—Si—F=100.6762°,离解能D_e=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     

Ab initio calculation of accurate dissociation energy, potential energy curve and dipole moment function for the A1∑ + state 7LiH molecule

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.     

Dissociation energy of the ground states of SrO,SnCl, NaH,and RbH from the true potential energy curves

The RKRV turning points for the ground states of SrO, SnCl, NaH, and RbH have been calculated. The dissociation energies of the ground states have been obtained by curve fitting using an empirical potential function with the RKRV potential energy curves. The estimated values of the dissociation energies are 4.72±0.11, 2.9±0.13, 2.36±0.08, and 2.14±0.07 for SrO, SnCl, NaH, and RbH, respectively.     

Theoretical study of structure and analytic potential energy function for the ground state of PO2 molecule

In this paper, the energy, the equilibrium geometry, and the harmonic frequency of the ground electronic state of PO₂ are computed using B3LYP, B3P86, CCSD(T), and QCISD(T) methods in conjunction with 6-311++G(3df, 3pd) and cc-pVTZ basis sets. A comparison between the computational results and the experimental values indicates that the B3P86/6-311++G(3df, 3pd) method can give better energy calculation results for the PO₂ molecule. It is shown that the ground state of the PO₂ molecule has C_2v symmetry and its ground electronic state is X²A₁. The equilibrium parameters of the structure are R_P-O=0.1465 nm, d=19.218 eV. The bent vibrational frequency ν₁=386 cm^-1, the symmetric stretching frequency ν₂=1095 cm^-1, and the asymmetric stretching frequency ν₃=1333 cm^-1 are obtained. On the basis of atomic and molecular reaction statics, the reasonable dissociation limit for the ground state of the PO₂ molecule is determined. Then the analytic potential energy function of the PO₂ molecule is first derived by using the many-body expansion theory. The potential curves correctly reproduce the configurations and the dissociation energy for the PO₂ molecule.     

SeN_2自由基解析势能函数的耦合簇理论研究

利用单双迭代耦合簇理论CCSD结合相关一致四重基组cc-pVQZ对SeN2基态的平衡结构和谐振频率进行了优化计算.计算结果表明:基态SeN2自由基分子稳定态为C2v构型,基态电子组态为X1A1,平衡核间距RSe-N=0.1691 nm,RN-N=0.1970 nm,αN-Se-N=71.289?,离解能De=4.78 eV.基态简正振动频率分别为:ν1=326.9288 cm-1,ν2=808.0161 cm-1以及ν3=948.3430 cm-1.对SeN基态和N2基态采用上述相同方法进行几何构型与谐振频率的计算并进行单点能扫描,使用Murrell-Sorbie函数进行最小二乘拟合得到其势能函数和光谱常数,通过和其他理论值以及实验值做比较,显示本文的计算工作达到了很高的精度.应用多体项展式理论导出了基态SeN2的全空间解析势能函数,其势能函数等值势能图准确再现了SeN2分子的结构特征和能量变化.     

Multireference configuration interaction potential curve and analytical potential energy function of the ground and low-lying excited states of CdSe

The potential energy curves (PECs) of the ground state ($^{3}\Pi )$ and three low-lying excited states ($^{1}\Sigma $, $^{3}\Sigma $,$^{ 1}\Pi )$ of CdSe dimer have been studied by employing quasirelativistic effective core potentials on the basis of the complete active space self-consistent field method followed by multireference configuration interaction calculation. The four PECs are fitted to analytical potential energy functions using the Murrel--Sorbie potential function. Based on the PECs, the vibrational levels of the four states are determined by solving the Schr\"{o}dinger equation of nuclear motion, and corresponding spectroscopic constants are accurately calculated. The equilibrium positions as well as the spectroscopic constants and the vibrational levels are reported. By our analysis, the $^{3}\Pi $ state, of which the dissociation asymptote is Cd($^{1}$S) + Se($^{3}$P), is identified as a ground state of CdSe dimer, and the corresponding dissociation energy is estimated to be 0.39\,eV. However, the first excited state is only 1132.49\,cm$^{ - 1}$ above the ground state and the $^{3}\Sigma $ state is the highest in the four calculated states.     

BH2的分子结构和势能函数

采用密度泛函理论(DFT)的B3P86方法和相对论有效原子实势理论模型(RECP)，对BH₂，BH₂⁺和BH₂^-分子进行了优化，得到这些分子基态的电子状态分别是²A′，³A′，³A″. 计算也得到了BH₂的分子结构和势能函数，它的离解能是7.752eV，BH₂分子具有C_{2V关键词： 2}')" href="#">BH₂ 分子结构 势能函数     

Ag2La分子的结构与势能函数

采用密度泛函理论DFT中的UB3LYP方法,对Ag2La分子的结构进行优化,得到Ag2La分子基态结构为具有C2v对称性的弯曲结构,电子态为2A1,结合能为3.48eV。采用最小二乘法拟合出Ag2和AgLa分子的Murrell-Sorbie势能函数,在此基础上推导出光谱数据和力常数;通过多体展示理论导出基态Ag2La分子的势能函数,其等值势能图准确再现了Ag2La分子的结构特征及其势阱深度与位置。     

Ag2La分子的结构与势能函数

采用密度泛函理论DFT中的UB3LYP方法，对Ag2La分子的结构进行优化，得到Ag2La分子基态结构为具有C2v对称性的弯曲结构，电子态为2A1，结合能为3.48eV。采用最小二乘法拟合出Ag2和AgLa分子的Murrell-Sorbie势能函数，在此基础上推导出光谱数据和力常数；通过多体展示理论导出基态Ag2La分子的势能函数，其等值势能图准确再现了Ag2La分子的结构特征及其势阱深度与位置。     

TiN分子基态(X2Σ)结构和势能函数

应用群论及原子分子反应静力学方法推导了TiN分子基态(X²Σ)的离解极限. 采用不同的密度泛函方法,包括BP86, B3P86, B3LYP, B3PW91, 分别选用不同的基组对TiN分子基态进行结构优化计算.通过比较得出使用BP86方法, 对N原子使用D95V++(d,P)基组和Ti原子使用6-311++G^**基组时,计算得到的平衡几何结构、分子离解能和谐振频率与实验值符合得最好. 并采用最小二乘法拟合改进的Murrell-Sorbie函数得到了相应电子态的完整势能函数. 计算得到的光谱常数与实验光谱数据符合得很好. 关键词： BP86 TiN分子基态 势能函数 光谱常数     

CuH~n(n=0,+1,+2)分子及离子的势能函数与垂直电离势(英文)

推导出了CuHn(n=0、+1、+2)的基态电子状态及其离解极限.基于SDD和6-311G**基组,用B3PW91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CuH,CuH+1的Murrell-Sorbie解析势能函数和CuH+2的解析势能函数及其对应的力常数、光谱参数.CuHn(n=+1,+2)离子的垂直电离势为:I+=-965.00eV,I++=-944.70eV.计算表明CuH+、CuH2+的势能曲线均具有对应于稳定平衡结构的极小点,说明CuH+、CuH2+可稳定存在.     

Potential curves from continuous spectra: He2 X 1Σ g + and A 1Σ u +

Continuous electronic spectra of diatomic molecules can often be related to the associated potential curves. It is demonstrated that the local nature of continuous spectra may greatly facilitate inversion of the spectra to obtain ground and excited state potential curves. All of the observed continuous spectra related to transitions between the X and A states of the helium diatomic molecule are re-examined with the goal of determining accurate potential curves for the two states. It is shown that the excited state dissociation energy is 2·50±0·03 eV and that the MDD-1 potential proposed by Bruch and McGee is the preferred choice to represent the ground state interaction. Also, the mean cross section at 300 K for the destruction of a 2¹ S helium atom by collision-induced emission is evaluated and found to be 2·8 × 10^-20 cm² in agreement with the measurements of Phelps.     

Potential energy functions for the ground state X3Σ- and excited state 1Σ+ of UO

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.