期刊
MOLECULAR PHYSICS
卷 98, 期 19, 页码 1485-1493出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970009483354
关键词
-
We use the finite size scaling method to study the critical points, points of non-analyticity, of the ground state energy as a function of the coupling parameters in the Hamiltonian. In this approach, the finite size corresponds to the number of elements in a complete basis set used to expand the exact eigenfunction of a given molecular Hamiltonian. To illustrate this approach, we give detailed calculations for systems of one electron and two nuclear centres, Z(+)e(+)Z(+). Within the Born-Oppenheimer approximation, there is no critical point, but without the approximation the system exhibits a critical point at Z = Z(c) = 1.228 279 when the nuclear charge, Z, varies. We show also that the dissociation occurs in a first- order phase transition and calculate the various related critical exponents. The possibility of generalizing this approach to larger molecular systems using Gaussian basis sets is discussed.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据