Highly accurate calculation of the energy levels of the H2+ molecular ion

被引：50

作者：

Gremaud, B ^{[1
]}

Delande, D ^{[1
]}

Billy, N ^{[1
]}

机构：

[1] Univ Paris 06, Lab Kastler Brossel, F-75005 Paris, France

来源：

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS | 1998年 / 31卷 / 03期

关键词：

D O I：

10.1088/0953-4075/31/3/008

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

In this paper we present a new numerical method for the calculation of energy levels of the non-relativistic molecular ion H-2(+), which is 'exact', i.e. beyond the Born-Oppenheimer approximation. It relies on the choice df a suitable basis using che dynamical symmetries of the system, in which the Hamiltonian is a sparse banded matrix. The numerical diagonalization of the Hamiltonian produces well converged energy levels, with a typical accuracy of 10(-12), and also highly accurate wavefunctions.

引用

页码：383 / 392

页数：10

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