On the effect of potential-energy cubic-spline interpolation error on Numerov-Cooley diatomic rovibrational levels

被引：3

作者：

Penotti, FE ^{[1
]}

机构：

[1] CNR, Ctr Studio Relaz Struttura Reatt Chim, I-20133 Milan, Italy

来源：

COMPUTERS & CHEMISTRY | 1997年 / 21卷 / 06期

关键词：

Schrodinger equation; potential-energy interpolation error; cubic splines; Numerov method; RKR method; Li-2;

D O I：

10.1016/S0097-8485(97)00037-5

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A heuristic procedure is presented to estimate cubic-spline interpolation error for diatomic-molecule potential-energy curves and assess its effect on rovibrational energy levels computed by the Numerov-Cooley method. The approach is tested on the experimental potential curve for Li-2 (X (1) Sigma(g)(+)) as defined by its RKR turning points, and allows the identification of a few misprints in what is currently the most up-to-date reference for the latter. Copyright (C) 1998 Elsevier Science Ltd.

引用

页码：363 / 367

页数：5