Dunham's Formalism Applied in Reduction of Spectral Data of Diatomic Molecules and the Development of Computational Spectrometry

• Published in: Advances in Quantum Chemistry Vol. 48; pp. 253 - 317
• Main Authors: Ogilvie, J.F., Oddershede, J.
• Format: Book Chapter
• Language: English
• Published: Elsevier Science & Technology 2005
• ISBN: 9780120348480; 0120348489
• ISSN: 0065-3276; 2162-8815
• DOI: 10.1016/S0065-3276(05)48016-8

We examine the derivation of information about molecular structure and properties from analysis of pure rotational and vibration-rotational spectral data of diatomic molecular species on the basis of Dunham's algebraic formalism, making comparison with results from alternative approaches. According to an implementation of computational spectrometry, wave-mechanical calculations of molecular electronic structure and properties have already played an important role in spectral reduction through interaction of quantum chemistry and spectral analysis.