High precision variational calculations for H2+

被引：37

作者：

Cassar, MM ^{[1
]}

Drake, GWF ^{[1
]}

机构：

[1] Univ Windsor, Windsor, ON N9B 3P4, Canada

来源：

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS | 2004年 / 37卷 / 12期

关键词：

D O I：

10.1088/0953-4075/37/12/004

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

A double basis set in Hylleraas coordinates is used to obtain improved variational upper bounds for the nonrelativistic energy of the 1 S-1 (upsilon = 0, R = 0),2 S-1 (upsilon = 1,R = 0) and 2 (3)p(upsilon =0, R = 1) states of H-2(+). This method shows a remarkable convergence rate for relatively compact basis set expansions. A comparison with the most recent work is made. The accuracy of the wavefunctions is tested using the electron-proton Kato cusp condition.

引用

页码：2485 / 2492

页数：8

共 27 条

[1] Universal variational expansion for high-precision bound-state calculations in three-body systems. Applications to weakly bound, adiabatic and two-shell cluster systems [J].