利用Tang-Toennies势模型(以下简称TT势),计算了SF6-SF6、CH4-CH4球对称分子之间的相互作用势,得出的结果与Morse-Morse-Spline-van der Waals(以下简称MMSV)势得出的结果进行了比较。比较发现TT势相对于其它势模型而言是一种简单、可...利用Tang-Toennies势模型(以下简称TT势),计算了SF6-SF6、CH4-CH4球对称分子之间的相互作用势,得出的结果与Morse-Morse-Spline-van der Waals(以下简称MMSV)势得出的结果进行了比较。比较发现TT势相对于其它势模型而言是一种简单、可靠的势模型。展开更多
为了对满壳层原子双原子分子间的van der Waals势函数进行必要的补充,从稀有气体同核双原子分子He2、Ne2、Ar2、Kr2、Xe2以及同核双原子分子Zn2的TT势参数出发,应用TT势模型和势参数的组合规则计算得到了Zn-RG体系各分子基态的van der W...为了对满壳层原子双原子分子间的van der Waals势函数进行必要的补充,从稀有气体同核双原子分子He2、Ne2、Ar2、Kr2、Xe2以及同核双原子分子Zn2的TT势参数出发,应用TT势模型和势参数的组合规则计算得到了Zn-RG体系各分子基态的van der Waals势,并给出了各分子的光谱参数。计算结果与先前的理论和实验值进行了比较,Zn-He、Zn-Ne、Zn-Ar分子的结果与Bera的CCSD(T)结果符合的较好。最后,针对提高计算结果的精确性问题提出了今后研究的方向。展开更多
We have calculated the ground state energies and rotational constants for the Ne2 Kr and Ne2 Xe systems, as well as their corresponding isotopes using the hyperspherical method. We used B-splines as basis function to ...We have calculated the ground state energies and rotational constants for the Ne2 Kr and Ne2 Xe systems, as well as their corresponding isotopes using the hyperspherical method. We used B-splines as basis function to expand channel functions and make the knot distribution of B-splines characterize the behavior of the channel function precisely. As a result, the extremely slow convergence of quantum mechanic calculation for these van der Waals trimers containing heavy element is improved greatly. The convergent rotational constants and the isotope shifts are obtained and compared with other theoretical and experimental values. Our results using newly proposed Tang-Toennies （TT） pair-wise potentials are consistent with that of Ernesti and Hutson’s calculation using HFD-B potentials, and give an improved agreement with experimental data.展开更多
文摘利用Tang-Toennies势模型(以下简称TT势),计算了SF6-SF6、CH4-CH4球对称分子之间的相互作用势,得出的结果与Morse-Morse-Spline-van der Waals(以下简称MMSV)势得出的结果进行了比较。比较发现TT势相对于其它势模型而言是一种简单、可靠的势模型。
文摘为了对满壳层原子双原子分子间的van der Waals势函数进行必要的补充,从稀有气体同核双原子分子He2、Ne2、Ar2、Kr2、Xe2以及同核双原子分子Zn2的TT势参数出发,应用TT势模型和势参数的组合规则计算得到了Zn-RG体系各分子基态的van der Waals势,并给出了各分子的光谱参数。计算结果与先前的理论和实验值进行了比较,Zn-He、Zn-Ne、Zn-Ar分子的结果与Bera的CCSD(T)结果符合的较好。最后,针对提高计算结果的精确性问题提出了今后研究的方向。
基金Supported by the National Natural Science Foundation of China(11004225)
文摘We have calculated the ground state energies and rotational constants for the Ne2 Kr and Ne2 Xe systems, as well as their corresponding isotopes using the hyperspherical method. We used B-splines as basis function to expand channel functions and make the knot distribution of B-splines characterize the behavior of the channel function precisely. As a result, the extremely slow convergence of quantum mechanic calculation for these van der Waals trimers containing heavy element is improved greatly. The convergent rotational constants and the isotope shifts are obtained and compared with other theoretical and experimental values. Our results using newly proposed Tang-Toennies （TT） pair-wise potentials are consistent with that of Ernesti and Hutson’s calculation using HFD-B potentials, and give an improved agreement with experimental data.
