Dipole Moment Surfaces and Radiative Properties

  • Debra J. Searles
  • Ellak I. von Nagy-Felsobuki
Part of the Lecture Notes in Chemistry book series (LNC, volume 61)


There are very few ab initio dipole moment surfaces reported in the literature [1]. It is customary to calculate the partial derivative(s) of the hypersurface surface at small displacements from the equilibrium geometry. To this end it is more convenient to refer the electric dipole moment to the rotating axis system. That is,
$${\mu _s} = \sum\limits_\alpha {C{s_\alpha }{\mu _a}} $$
where the subscript S refers to the laboratory-fixed X,Y, Z components and the subscript α labels the molecular x, y, z components of the electric dipole moment respectively.


Dipole Moment Electric Dipole Moment Power Series Expansion Equilibrium Geometry Permanent Dipole Moment 
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References to Chapter VIII

  1. 1.
    Dykstra CE (1988) Ab initio calculation of the structures and properties of molecules, Elsevier, New YorkGoogle Scholar
  2. 2.
    Papousek D, Aliev MR (1982) Molecular vibrational-rotational spectra, Elsevier, New YorkGoogle Scholar
  3. 3.
    Wang F, Searles DJ, von Nagy-Felsobuki EI (1992) J Chin Chem Soc 39: 339Google Scholar
  4. 4.
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  5. 5.
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  8. 8.
    Searles DJ, von Nagy-Felsobuki, EI (1991) In: Vibrational spectra and structure, Durig JR (Ed), Vol 19, Elsevier, AmsterdamGoogle Scholar
  9. 9.
    Wang F, Searles DJ, von Nagy-Felsobuki EI (1992) J Phys Chem 96: 6158CrossRefGoogle Scholar
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    Penner SS (1959) Quantitative molecular spectroscopy and gas emissivities, Addison-Wesley, ReadingGoogle Scholar
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    Johns JWC (1987) J Mol Spectrosc 125: 442CrossRefGoogle Scholar
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    Weis B Carter S, Rosmus P, Werner H-J, Knowles PJ (1989) J Chem Phys 91:2818Google Scholar
  13. 13.
    Strow LL (1983) J Quant Spectrosc Radiat Transf 29: 395CrossRefGoogle Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 1993

Authors and Affiliations

  • Debra J. Searles
    • 1
  • Ellak I. von Nagy-Felsobuki
    • 2
  1. 1.Research School of ChemistryAustralian National UniversityCanberraAustralia
  2. 2.Department of ChemistryThe University of NewcastleCallaghanAustralia

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