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valenhou001至尊木蟲(chóng) (職業(yè)作家)
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[資源]
軌道對(duì)稱(chēng)性標(biāo)記的理解
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各種電子軌道、分子軌道或振動(dòng)頻率對(duì)稱(chēng)性標(biāo)記的含義和理解： 1. Mulliken Symmetry Labels：可參考這里: http://chemistry.umeche.maine.edu/Modeling/mulliken.html http://www.cup.uni-muenchen.de/ch/compchem/geom/point3.html 更詳細(xì)的，可參考原始的文獻(xiàn)： R. S. Mulliken, J. Chem. Phys. 23, 1997 (1955); http://dx.doi.org/10.1063/1.1740655 Report on Notation for the Spectra of Polyatomic Molecules (這篇文章出版的時(shí)候，作者名沒(méi)有寫(xiě)上去。作者注明在：J. Chem. Phys. 24, 1118 (1956)一文的右下角勘誤里。) Reflection through an inversion center: u and g symmetry Taking the molecule center of mass as origin of coordinates, consider the change of all electrons' position from (xi, yi, zi) to (−xi, −yi, −zi). If the resulting wave function is unchanged, it is said to be gerade (German for even); if the wave function changes sign then it is said to be ungerade (odd). For a molecule with a center of inversion, all orbitals will be symmetric or antisymmetric. The resulting wavefunction for the whole multielectron system will be gerade if an even number of electrons is in ungerade orbitals, and ungerade if there is an odd number of electrons in ungerade orbitals, independently of the number of electrons in gerade orbitals. |
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Symbol Property A symmetric with respect to rotation around the principal rotational axis (one dimensional representations) B anti-symmetric with respect to rotation around the principal rotational axis (one dimensional representations) E degenerate (German: entartet; two dimensional representations, e.g. in systems with higher order principal axes) subscript 1 symmetric with respect to a vertical mirror plane perpendicular to the principal axis subscript 2 anti-symmetric with respect to a vertical mirror plane perpendicular to the principal axis subscript g symmetric with respect to a center of symmetry (German: "gerade"  subscript u anti-symmetric with respect to a center of symmetry (German: "ungerade) prime (') symmetric with respect to a mirror plane horizontal to the principal rotational axis double prime ('') anti-symmetric with respect to a mirror plane horizontal to the principal rotational axis |
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