Molecular orbital diagram
| Molecular orbital diagram ： ウィキペディア英語版|
A molecular orbital diagram, or MO diagram, is a qualitative descriptive tool explaining chemical bonding in molecules in terms of molecular orbital theory in general and the linear combination of atomic orbitals (LCAO) molecular orbital method in particular.〔''Organic Chemistry'', Third Edition, Marye Anne Fox, James K. Whitesell, 2003, ISBN 978-0-7637-3586-9〕〔''Organic Chemistry'' 3rd Ed. 2001, Paula Yurkanis Bruice, ISBN 0-13-017858-6〕 A fundamental principle of these theories is that as atoms bond to form molecules, a certain number of atomic orbitals combine to form the same number of molecular orbitals, although the electrons involved may be redistributed among the orbitals. This tool is very well suited for simple diatomic molecules such as dihydrogen, dioxygen, and carbon monoxide but becomes more complex when discussing even comparatively simple polyatomic molecules, such as methane. MO diagrams can explain why some molecules exist and others do not. They can also predict bond strength, as well as the electronic transitions that can take place.
Qualitative MO theory was introduced in 1928 by Robert S. Mulliken and Friedrich Hund.〔Hund, F. Z. Physik 1928, 51, 759.〕 A mathematical description was provided by contributions from Douglas Hartree in 1928〔Hartree, D. R. Proc. Cambridge. Phil. Soc. 1928, 24, 89〕 and Vladimir Fock in 1930.〔Fock, V. Z. Physik 1930, 61, 126〕
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