Relativistic and correlation effects on molecular properties: The interhalogens ClF, BrF, BrCl, IF, ICl, and IBr

被引:61
作者
de Jong, WA
Styszynski, J
Visscher, L
Nieuwpoort, WC
机构
[1] Univ Groningen, Phys Chem Lab, NL-9747 AG Groningen, Netherlands
[2] Univ Groningen, Ctr Mat Sci, NL-9747 AG Groningen, Netherlands
[3] Univ Szczecin, Inst Phys, PL-70451 Szczecin, Poland
[4] Odense Univ, Dept Chem, DK-5230 Odense M, Denmark
关键词
D O I
10.1063/1.476314
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 effect of relativity on the properties of the interhalogens ClF, BrF, BrCl, IF, IBr, and IBr is studied by comparing relativistic and nonrelativistic calculations. Bond lengths, harmonic frequencies, and dissociation energies show that the bond is weakened in the relativistic formalism. Relativity increases the electric dipole moment whereas the electric quadrupole moment and dipole polarizability display an irregular behavior. The relativistic contributions to the electric dipole and quadrupole moment of the iodine containing molecules are 10%-20% of the total value, whereas the contributions in the other molecules cannot be neglected. The value of the electric quadrupole moment is dominated by the relativistic contributions. (C) 1998 American Institute of Physics.
引用
收藏
页码:5177 / 5184
页数:8
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