Relativistic Effects on Covalent Bonding:Role of Individual Valence Atomic Orbitals
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概要
- 論文の詳細を見る
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
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Onoe J
Riken (the Institute Of Physical And Chemical Research)
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Onoe Jun
The Institute of Physical and Chemical Research (RIKEN)
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- Relativistic Effects on Covalent Bonding:Role of Individual Valence Atomic Orbitals