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使用Gaussian03程序包,采用全电子单双取代耦合簇(CCSD(full))方法,选择基组6-311+g(2df),对Li2分子的基态进行优化计算,采用十一参量Murrell-Sorbie函数,运用最小二乘法拟合得到Li2分子基态解析势能函数,给出与实验值符合很好的光谱常数;使用同样的方法和基组,对Li3分子的基态结构进行优化计算,得到Li3分子基态平衡结构.采用多体项展式法,利用Li3分子平衡结构C2v的几何参数、力常数和离解能,以及七个线性系数Ci(i=1,2,3,4,5,6,7)与两个非线性系数的函数关系,进行非线性优化拟合得到两个非线性系数,进而得到七个线性系数,得到Li3分子基态完全解析势能函数.势能面静态特征表明,该势能函数再现了Li3分子基态全部平衡结构特征. 相似文献
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Landau damping of collective mode in a quasi-two-dimensional repulsive Bose-Einstein condensate 下载免费PDF全文
We investigate the Landau damping of the collective mode in a quasi-two-dimension repulsive Bose-Einstein condensate by using the self-consistent time-dependent Hatree-Fock-Bogoliubov approximation and a complete and orthogonal eigenfunction set for the elementary excitation of the system.We calculate the three-mode coupling matrix element between the collective mode and the thermal excited quasi-particles and the Landau damping rate of the collective mode.We discuss the dependence of the Landau damping on temperature,on atom number in the condensate,on transverse trapping frequency and on the length of the condensate.The energy width of the collective mode is taken into account in our calculation.With little approximation,our theoretic calculation results agree well with the experimental ones and are helpful for deducing the damping mechanics and the inter-particle interaction. 相似文献
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利用密度泛函理论(DFT),对氮化硼(BN)管状团簇的几何结构、稳定性和电子性质进行了研究.选取合适的BN结构单元作为结构生长基元,采用逐层生长的方式计算得到有限长度、不同截面尺寸的稳定管状团簇.结构中B-N交替排列,结构组成中的四元环和六元环数目均符合一般表达式.计算结果表明,通过适当组装管状团簇以及碳原子掺杂,可以制备出带隙可调的单壁氮化硼纳米管. 相似文献
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Bond-Alternating Antiferromagnetic S=1/2 Heisenberg Ladder with Ferromagnetic Diagonal Coupling 下载免费PDF全文
Using the density matrix renormalization group method, we determine the phase diagram of a frustrated bond-alternating S=1/2 Heisenberg ladder with ferro-antiferromagnetic couplings at zero temperature. With the interactions between spins along the rungs set, we identify three spin-gapped phases (the Haldane phase, the singlet phase and the dimer phase) in the whole parameter range. The analysis of our data shows that two-leg spin bond-alternating ladders have a rich phase diagram if both rung and diagonal couplings are taken into account. 相似文献
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使用Gaussian03程序包,采用全电子单双取代耦合簇(CCSD(full))方法,选择基组6-311+g(2df),对B2分子的基态进行优化计算,采用十一参量Murrell-Sorbie函数,运用最小二乘法拟合得到B2分子基态解析势能函数,给出与实验值符合很好的光谱常数;使用同样的方法和基组,对B3分子的基态结构进行优化计算,得到B3分子基态平衡结构.采用多体项展式法,利用B3分子平衡结构C2v的几何参数、力常数和离解能,以及七个线性系数Ci(i=1,2,3,4,5,6,7)与两个非线性系数的函数关系,进行非线性优化拟合得到两个非线性系数,进而得到七个线性系数,得到B3分子基态完全解析势能函数.势能面静态特征表明,该势能函数准确再现了B3分子基态全部平衡结构特征. 相似文献
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使用Gaussian03程序包, 采用全电子单双取代耦合簇(CCSD(full))方法, 选择基组6-311+g(2df) , 对Li2分子的基态进行优化计算, 采用十一参量Murrell-Sorbie函数, 运用最小二乘法拟合得到Li2分子基态解析势能函数, 给出与实验值符合很好的光谱常数; 使用同样的方法和基组, 对Li3分子的基态结构进行优化计算, 得到Li3分子基态平衡结构. 采用多体项展式法, 利用Li3分子平衡结构C2v的几何参数、力常数和离解能, 以及七个线性系数Ci(i=1, 2, 3, 4, 5, 6, 7)与两个非线性系数的函数关系, 进行非线性优化拟合得到两个非线性系数, 进而得到七个线性系数, 得到Li3分子基态完全解析势能函数. 势能面静态特征表明, 该势能函数再现了Li3分子基态全部平衡结构特征. 相似文献
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Landau damping of collective mode in a quasi-two-dimensional repulsive Boseben Einstein condensate 下载免费PDF全文
We investigate the Landau damping of the collective mode in a quasi-two-dimension repulsive Bose—Einstein condensate by using the self-consistent time-dependent Hatree—Fock—Bogoliubov approximation and a complete and orthogonal eigenfunction set for the elementary excitation of the system. We calculate the three-mode coupling matrix element between the collective mode and the thermal excited quasi-particles and the Landau damping rate of the collective mode. We discuss the dependence of the Landau damping on temperature, on atom number in the condensate, on transverse trapping frequency and on the length of the condensate. The energy width of the collective mode is taken into account in our calculation. With little approximation, our theoretic calculation results agree well with the experimental ones and are helpful for deducing the damping mechanics and the inter-particle interaction. 相似文献