A comparison of finite basis set and finite difference Hartree-Fock calculations for the open-shell (X2Σ+) molecules BaF and YbF

被引：4

作者：

Kobus, J

Moncrieff, D ^{[1
]}

Wilson, S

机构：

[1] Florida State Univ, Sch Computat Sci Informat & Technol, Tallahassee, FL 32306 USA

[2] Uniwersytet Mikolaja Kopernika, Inst Fizyki, PL-87100 Torun, Poland

[3] Rutherford Appleton Lab, Chilton OX11 0QX, Oxon, England

来源：

MOLECULAR PHYSICS | 2002年 / 100卷 / 04期

关键词：

D O I：

10.1080/00268970110090520

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A comparison is made of the accuracy with which the total electronic energy can be calculated by using the finite basis set approach (the algebraic approximation) and the finite difference method in calculations employing the Hartree-Fock model for the open shell ground. (X(2)Sigma(+)) states of the fluorides BaF and YbF. The convergence of the calculations carried out within the algebraic approximation is monitored by employing systematically constructed basis sets of increasing size. The difference between the finite basis set and finite difference Hartree-Fock energies is 2.6 muE(h) for BaF and 2.8 muE(h) for YbF. Dipole moments determined within the algebraic approximation are also compared with the corresponding finite difference expectation values.

引用

页码：499 / 508

页数：10

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