Necessity of including the negative energy space in four-component relativistic calculations for accurate solutions

被引：4

作者：

Tatewaki, Hiroshi ^{[1
]}

Watanabe, Yoshihiro ^{[2
]}

机构：

[1] Nagoya City Univ, Grad Sch Nat Sci, Aichi 4678501, Japan

[2] Kyushu Univ, Fac Sci, Dept Chem, Fukuoka 8128581, Japan

来源：

CHEMICAL PHYSICS | 2011年 / 389卷 / 1-3期

关键词：

4-Component relativistic theory; Negative energy space; He isoelectronic sequence; (116)Uuh(114+); GAUSSIAN-BASIS SETS; FOCK-ROOTHAAN EQUATION; MOLECULAR CALCULATIONS; PROLAPSE; HELIUM; STATES; EIGENVALUES; RESONANCES; ATOMS; HG;

D O I：

10.1016/j.chemphys.2011.07.028

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：

We discuss the four-component relativistic total energies (TEs) and correlation energies (CEs) with and without the no virtual pair approximation (NVPA). The system considered is the He isoelectronic sequence from (2)He to (116)Uuh(114+). It is shown that the full configuration interaction TEs and CEs with the NVPA depend on the methods used to generate atomic orbitals (AOs); without the NVPA the values are independent of how the AOs are generated. This result shows the importance of contributions from the Dirac sea where the electrons kinetic energies are negative. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：58 / 63

页数：6

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