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推导了S2分子B″3Πu态的合理离解极限.用Gaussian 94 QCISD(T)方法和6-311++G**基组计算了S2分子B″3Πu以及X3Σ-g态的势能曲线.给出了S2分子B″3Πu态的Murrell-Sorbie势能函数和光谱常数.B″3Πu与B3Σ-u态在排斥支重叠范围大;同时,B″3Πu与X3Σ-g态有相同离解极限,因而,在吸引支有重叠.讨论了B″3Πu与B3Σ-u和X3Σ-g态相互作用的特征.
关键词: 相似文献
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Theoretical study of structure and analytic potential energy function for the ground state of PO2 molecule 下载免费PDF全文
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 C2v symmetry and its ground electronic state is X2A1. The equilibrium parameters of the structure are RP-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. 相似文献
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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C2V关键词:
2')" href="#">BH2
分子结构
势能函数 相似文献
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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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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. 相似文献
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Norman C. Craig Keith A. Hanson Scott D. Saylor 《Journal of Molecular Spectroscopy》2004,228(2):401-413
Samples of trans,trans and cis,cis forms of butadiene-1,4-d2 have been synthesized and found to contain useful amounts of the cis,trans species as a contaminant. Assignments of fundamental frequencies for the three isotopomers of butadiene-1,4-d2 have been extended and improved from investigations of their Raman spectra as well as their infrared (IR) spectra. High-resolution IR spectra have been recorded for the three isotopomers, and a rotational analysis has been completed for strong bands of each species. Ground state and some upper state rotational constants have been fit. Corresponding ground state moments of inertia compare favorably with equilibrium moments of inertia obtained from B3LYP/6-311++G** theory. Two 13C isotopomers are being prepared, and an improved structural analysis of butadiene will soon be available to assess how π-electron delocalization affects its structure. 相似文献
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Superacid Catalyst SO42-/ZrO2-La2O3 Prepared by Ultrasonic Co-precipitation and Low Temperature Aging 下载免费PDF全文
低温陈化超声波共沉淀法制得SO42-/ZrO2-La2O3前驱体, 经H2SO4处理, 在不同温度下焙烧得到纳米晶催化剂SO42-/ZrO2-La2O3;用Hammett指示剂法测定其酸性. 用XRD、BET、TEM、IR和XPS对样品进行表征,其催化活性用醋酸和甘油的酯化反应进行了评价. 结果表明经超声波搅拌和低温(-15 ºC)陈化,650 ºC焙烧4 h得到的固体超强酸表现出较高催化活性. 相似文献
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Asao Mizoguchi Shinji Ota Hideto Kanamori Yoshihiro Sumiyoshi Yasuki Endo 《Journal of Molecular Spectroscopy》2008,250(2):86-97
Pure rotational spectra of S235Cl2 and S235Cl37Cl have been observed using a Fourier-transform microwave spectrometer. An analysis of the hyperfine structure made by considering the nuclear spin statistics showed that S2Cl2 has C2symmetry, where the hyperfine splittings due to the two Cl nuclei were analyzed precisely. The nuclear quadrupole coupling constants including the off-diagonal (χab, χac, χbc) components and the nuclear spin–rotation interaction constants associated with the two Cl nuclei have been determined for the first time. We have shown that the nuclear quadrupole interaction plays an important role in the ortho–para mixing. 相似文献
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制备了系列Er3+/Yb3+共掺碲硼硅酸盐玻璃样品(85-x)TeO2-15B2O3-xSiO2 (TBS x=0,5,10,15,20 mol%).测试和分析了样品的吸收光谱、荧光光谱、能级寿命、红外透射光谱及差热特性.并通过对Er3+离子4I13/2→4I15/2跃迁发射谱线的高斯拟合,设计了一个简单的四能级结构估算了Er3+离子4I13/2和4I15/2能级在碲硼硅酸盐中的Stark分裂情况.研究表明SiO2的引入能有效地改善玻璃的热稳定性和光谱性能,玻璃析晶温度Tx与玻璃转变温度Tg之差(ΔT=Tx-Tg)可达178℃,说明碲硼硅酸盐是一种适合于光纤拉制的玻璃基质材料.比较了不同基质玻璃中Er3+离子的荧光半高宽和受激发射截面,结果表明TBS玻璃系统具有较好的带宽性能,是一种优良的宽带光纤放大器候选基质材料.
关键词:
碲硼硅酸盐
热稳定性
高斯拟合
-基')" href="#">OH-基 相似文献
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Analytical potential energy function for the electronic states 2^∏1/2 and 2^∏3/2 of O^x2 (x=+1, -1) 下载免费PDF全文
The splitting of potential energy levels for ground state X^2∏g of O^x2 (x = +1,-1) under spin-orbit coupling (SOC) has been calculated by using the spin-orbit (SO) multi-configuration quasi-degenerate perturbation theory (SO-MCQDPT). Their Murrell-Sorbie (M S) potential functions are gained, and then the spectroscopic constants for electronic states 2^∏1/2 and 2^∏3/2 are derived from the M S function. The vertical excitation energies for O^x2 (x = +1,-1) are v[O2+1^(2∏3/2→X^2∏1/2)] =195.652cm^-1, and v[O2^-1(2^∏1/2 →X^2∏3/2)] =182.568cm^-1, respectively. All the spectroscopic data for electronic states 2^∏1/2 and 2^∏3/2 are given for the first time. 相似文献
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STUDY OF ANALYTIC POTENTIAL ENERGY FUNCTION AND STABILITY FOR PuOn+ WITH DENSITY FUNCTIONAL THEORY 下载免费PDF全文
The theoretical study of PuOn+(n=1,2,3) using a density functional method shows that PuO+ (X6Σ-) and PuO2+ (X5Σ-, 7Σ-, 9Σ-) ions are stable, and the PuO3+ (4Σ+, 6Σ+) ion is unstable. The analytic potential energy functions of X6Σ- for PuO+ and X5Σ-, 7Σ-, 9Σ- for PuO2+ have been derived, and their force constants and spectroscopic data have been calculated. 相似文献
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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. 相似文献