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小的纯自旋极化和混合自旋极化氚团簇的量子蒙特卡罗研究。

Quantum Monte Carlo study of small pure and mixed spin-polarized tritium clusters.

作者信息

Beslić I, Vranjes Markić L, Boronat J

机构信息

Faculty of Natural Sciences, University of Split, HR-21000 Split, Croatia.

出版信息

J Chem Phys. 2008 Feb 14;128(6):064302. doi: 10.1063/1.2827119.

Abstract

We have investigated the stability limits of small spin-polarized clusters consisting of up to ten spin-polarized tritium T downward arrow atoms and the mixtures of T downward arrow with spin-polarized deuterium D downward arrow and hydrogen H downward arrow atoms. All of our calculations have been performed using the variational and diffusion Monte Carlo methods. For clusters with D downward arrow atoms, the released node procedure is used in cases where the wave function has nodes. In addition to the energy, we have also calculated the structure of small clusters using unbiased estimators. Results obtained for pure T downward arrow clusters are in good accordance with previous calculations, confirming that the trimer is the smallest spin-polarized tritium cluster. Our results show that mixed T downward arrow-H downward arrow clusters having up to ten atoms are unstable and that it takes at least three tritium atoms to bind one, two, or three D downward arrow atoms. Among all the considered clusters, we have found no other Borromean states except the ground state of the T downward arrow trimer.

摘要

我们研究了由多达十个自旋极化的向下箭头的氚(T)原子组成的小自旋极化团簇以及向下箭头的T与自旋极化的向下箭头的氘(D)和向下箭头的氢(H)原子混合物的稳定性极限。我们所有的计算都是使用变分法和扩散蒙特卡罗方法进行的。对于含有向下箭头的D原子的团簇,在波函数有节点的情况下使用释放节点程序。除了能量,我们还使用无偏估计器计算了小团簇的结构。纯向下箭头的T团簇的计算结果与先前的计算结果非常吻合,证实三聚体是最小的自旋极化氚团簇。我们的结果表明,含有多达十个原子的混合向下箭头的T - 向下箭头的H团簇是不稳定的,并且至少需要三个氚原子才能结合一个、两个或三个向下箭头的D原子。在所有考虑的团簇中,除了向下箭头的T三聚体的基态外,我们没有发现其他博罗梅安态。

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