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采用Gaussian94 W 程序和相对论有效原子实理论模型优化出UO2 分子稳定构型为线性O—U—O( D∞h) ,亚稳定构型为U—O—O( C∞v) ,计算出平衡核间距和振动频率.然后根据微观可逆性原则,准确地判断了UO2 分子的离解极限.运用多体项展式理论方法,导出了基态UO2 分子的分析势能函数,绘出其势能面等值图,准确地展现了O—U—O( D∞h) 稳定结构和U—O—O( C∞v) 亚稳定结构,根据势能面等值图讨论了O(3Pg) + UO 反应和U+ O2( X3Σ-g ) 反应的势能面静态特征 相似文献
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基于相对论多组态自洽场方法 ,计算了CrⅠ至CrⅩⅩⅣ离子的基态能量和各价电离势 ,类氦Cr2 2 离子的电四极矩和磁偶极矩光谱跃迁数据。计算中考虑了核的有限体积效应、Berit修正、QED修正和轨道极化效应。计算结果与文献的实验和计算值进行了比较。 相似文献
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采用二阶、三阶MollerPlesset微扰理论方法(MP2,MP3),组态相互作用方法(QCISD)在不同的基组下对弱结合分子体系KrHF进行了abinitio计算,得到了KrHF体系的两个不同的线型平衡几何结构:KrHF和KrFH.对于KrHF分子,在MP2/6311++G水平上得到Kr与HF分子中心的间距为037787nm,离解能为61480eV,谐振频率分别为ν1(σ)=41879638cm-1,ν2(π)=1622953cm-1,ν3(σ)=418689cm-1.并计算得到了这两个分子构型的热力
关键词: 相似文献
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CALCULATION OF THE RELATIVISTIC CORRECTION ENERGIES OF Ne-LIKE IONS WITH ORBITAL POLARIZATION CORRECTION 下载免费PDF全文
This paper reports the theoretical calculation of Breit, self-energy, and vacuum polarization corrections in the Ne-like system using multi-configuration Dirac-Fock method with the orbital polarization. The relations of these corrections with the atomic number and the orbital symmetries are shown and the calculated correction energies are compared with other calculated results. Our Breit correction energies are all smaller by 1eV as maximum than the other theoretical Breit correction energies and the differences reveal ystematical relation with atomic number. It is found that the configuration interactions have great effect on Breit corrections while the orbital polarization has much smaller effect on Breit corrections. The self-energy and vacuum polarization obtained by our calculation are much different from that in previous literatures for some transitions. 相似文献
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The potential energy
function for ground state X5Σ- of the PuO molecule was worked out
by the quadratic configuration interaction of single and double substitution method, based
on the approximation of relativistic effective core potential for Pu atom and all-electron
6-311G basis set for O atom. The calculated results for Re,De,Be,αe,ωe
and ωeχe are 0.183nm,7.3909eV,0.3365,0.001642,781.15,and 2.77cm-1,respectively.In
addition,the thermodynamic functions ΔH0,ΔS0,ΔG0 and
Cp of the PuO(g) in standard state are also calculated,which are -118.88kJ/mol,96.16J/mol.K,-147.55kJ/mol,and
31.5656J/mol.K,respectively. All these results are in good agreement
with the experimental data. 相似文献
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核碎片激励下He-Ne-H_2激光体系的理论计算 总被引:1,自引:0,他引:1
本文较系统地收集了He-Ne-H_2激光体系存在的各种碰撞反应,跃迁等速率常数共126个,应用原子分子反应的微观过程原理对反应产物作了判定,并对核反应与低温等离子体化学反应进行计算模拟,跟踪了核碎片激励条件下Ne的585.2nm谱线粒子数反转随时间的变化。得出实现Ne的585.2nm粒子数反转最优的He:Ne:H_2是10:1:0.075;最宜的总压是1.2~4.1atm;同时还分析讨论了Ne的632.8nm,1.152um两条谱线粒子数反转的问题。 相似文献
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根据相对论多组态理论,采用新版“多功能相对论原子结构计算程序”GRASP2(1992),计算了高离化离子Bi~(54+)的精细结构能级和光谱跃迁参数。计算得到的波长与实验值和Seely等人的计算结果进行了比较。 相似文献