钡、钡和钡在氦到氙的稀有气体中的相互作用势和输运性质。

Interaction potentials and transport properties of Ba, Ba, and Ba in rare gases from He to Xe.

机构信息

Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Building 3, Moscow 143026, Russia.

Science Department, Chatham University, Pittsburgh, Pennsylvania 15232, USA.

出版信息

J Chem Phys. 2018 Apr 21;148(15):154304. doi: 10.1063/1.5025861.

DOI:10.1063/1.5025861

PMID:29679969

Abstract

A highly accurate, consistent set of ab initio interaction potentials is obtained for the title systems at the coupled cluster with singles, doubles, and non-iterative triples level of theory with extrapolation to the complete basis set limit. These potentials are shown to be more reliable than the previous potentials based on their long-range behavior, equilibrium properties, collision cross sections, and transport properties.

摘要

在耦合簇单双激发和非迭代三激发理论水平上，通过外推至完全基组极限，获得了标题体系高度准确、一致的从头算相互作用势能。这些势能在其长程行为、平衡性质、碰撞截面和输运性质方面显示出比以前基于从头算的势能更可靠。