Relativistic Effects on Covalent Bonding:Role of Individual Valence Atomic Orbitals

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概要

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• Relativistic effects on covalent bonding, in partictrlar the role of individttal valence atomicorbitals, have been investigated for diatomic (AtrH and Pbx) and hexafltroride (XF6: X=S,Se, IVIo, Ru, Rh, Te, W, Re, Os, Ir, Pt, Po, Np, U and Ptr) 1110ICCLll6S, by analysis of bondoverlap poptrlation trsing botla nonrelativistic and relativistic DV-X(l rnolecular orbital methods.The contribtrtions of valetuce atornic orbitals to the relativistic eff'ects on covalent bonding forthe molecules are clarified. The present approarch is applied to interpret the physical picttrreof the relativistic efl'ects on bond length of the AtrH rnolecule. The origin of the relativisticbond-length contraction is discussed in conaparison with previotrsly reported results obtained bybonding energy calculations.

• 社団法人日本物理学会の論文
• 1997-08-15

著者

• Onoe J

  Riken (the Institute Of Physical And Chemical Research)

• Onoe Jun

  The Institute of Physical and Chemical Research (RIKEN)

関連論文

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• A Critical Comment on the previous Models for F-Atom Transfer Reaction form UF_6 to UF_5
• Effect of ^UF_ ^UF_6 Gas Mixing on the Kinetic Rate of the Isotope Exchange Reaction between ^U-Enriched UF_5 Nanoparticles and Natural UF_6 Gas
• Geometric and Electronic Structures of V and Cr Clusters (第19回表面科学講演大会論文特集(2))
• Relativistic Effects on Covalent Bonding:Role of Individual Valence Atomic Orbitals

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