THE POLARIZABILITY OF HG AND THE GROUND-STATE INTERACTION POTENTIAL OF HG-2

被引：58

作者：

SCHWERDTFEGER, P ^{[1
]}

LI, J ^{[1
]}

PYYKKO, P ^{[1
]}

机构：

[1] UNIV HELSINKI, DEPT CHEM, SF-00014 HELSINKI, FINLAND

来源：

THEORETICA CHIMICA ACTA | 1994年 / 87卷 / 4-5期

关键词：

MERCURY ATOM POLARIZABILITY; MERCURY DIMER; RELATIVISTIC EFFECTS; PSEUDOPOTENTIAL; MPN; QCISD; QCISD(T);

D O I：

10.1007/BF01113387

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 Hg atom electric polarisability at MP3, MP4, QCISD or QCISD(T) level using a 20 valence-electron pseudopotential and a (9s8p7d2f)/[7s6p4d2f] basis set converges and agrees with experiment. The calculated Hg(2)X(1) Sigma V(R) at the same level is roughly half of experiment at R(e) but twice as large as the experimental C-6 at large R.

引用

页码：313 / 320

页数：8

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