FRANCK-CONDON PRINCIPLE FOR POLYATOMIC-MOLECULES - AXIS-SWITCHING EFFECTS AND TRANSFORMATION OF NORMAL COORDINATES

Date

1990-01-01

Author

Özkan, İlker

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A rigorous derivation of the relationship between the vibrational coordinates belonging to two different electronic states of a polyatomic molecule is given. Contrary to common supposition, it is shown that this transformation is generally nonlinear and nonorthogonal. The nonlinearity arises because each electronic state has its own molecule-fixed axis system, and hence axis-switching effects, first discussed by Hougen and Watson (Canad. J. Phys. 43, 298–320 (1965)), must be taken into account. Explicit expressions giving the transformation to first order in the vibrational variables are presented, and it is shown that the transformation may be linearized for small-amplitude vibrations. As an example, the bent, symmetric XY2 molecule is treated in detail. Axis-switching effects are suggested as providing an alternative mechanism to the Herzberg-Teller theory of vibronic activity of nontotally symmetric modes.

Subject Keywords

Physics, Spectroscopy

URI

https://hdl.handle.net/11511/32207

Journal

JOURNAL OF MOLECULAR SPECTROSCOPY

DOI

https://doi.org/10.1016/0022-2852(90)90247-n

Collections

Graduate School of Natural and Applied Sciences, Article

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Citation Formats

İ. Özkan, “FRANCK-CONDON PRINCIPLE FOR POLYATOMIC-MOLECULES - AXIS-SWITCHING EFFECTS AND TRANSFORMATION OF NORMAL COORDINATES,” JOURNAL OF MOLECULAR SPECTROSCOPY, pp. 147–162, 1990, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/32207.