Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 28, Issue 1, Pages 320-325Publisher
JOHN WILEY & SONS INC
DOI: 10.1002/jcc.20522
Keywords
chemical bonding; electronegativity; nondynamical correlation; primogenic repulsion; radial nodes; stretched bonds
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The role of radial nodes, or of their absence, in valence orbitals for chemical bonding and periodic trends is discussed from a unified viewpoint. In particular, we emphasize the special role of the absence of a radial node whenever a shell with angular quantum number l is occupied for the first time (lack of primogenic repulsion), as with the 1s, 2p, 3d, and 4f shells. Although the consequences of the very compact 2p shell (e.g. good isovalent hybridization, multiple bonding, high electronegativity, lone-pair repulsion, octet rule) are relatively well known, it seems that some of the aspects of the very compact 3d shell in transition-metal chemistry are less well appreciated, e.g., the often weakened and stretched bonds at equilibrium structure, the frequently colored complexes, and the importance of nondynamical electron-correlation effects in bonding. (C) 2006 Wiley Periodicals, Inc.
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