ON THE TRANSFERABILITY OF ENERGY ADJUSTED PSEUDOPOTENTIALS - A CALIBRATION STUDY FOR XH4 (X=C, SI, GE, SN, PB)

被引：45

作者：

STEINBRENNER, U

BERGNER, A

DOLG, M

STOLL, H

机构：

[1] Institut fur Theoretische Chemie, Universitat Stuttgart

来源：

MOLECULAR PHYSICS | 1994年 / 82卷 / 01期

关键词：

D O I：

10.1080/00268979400100024

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：

The accuracy of recently published quasi-relativistic energy-adjusted pseudopotentials for the main-group elements is tested in molecular calculations for spectroscopic constants and atomization energies of the group 14 tetrahydrides. Comparison with all-electron benchmark calculations, at the SCF level, and with experimental data, at the MR-ACPF level, reveals deviations of only 0.01 angstrom for bond lengths and 0.1 eV for atomization energies. In addition, the SCF dipole polarizabilities of Pb and PbH4 agree to better than 10% with reliable all-electron results.

引用

页码：3 / 11

页数：9

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