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

Date

1990-01-01

Author

Özkan, İlker

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

180
views

0
downloads

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

Suggestions

OpenMETU
Core

Quantum mechanics on curved hypersurfaces Olpak, Mehmet Ali; Tekin, Bayram; Department of Physics (2010) In this work, Schrödinger and Dirac equations will be examined in geometries that confine the particles to hypersurfaces. For this purpose, two methods will be considered. The first method is the thin layer method which relies on explicit use of geometrical relations and the squeezing of a certain coordinate of space (or spacetime). The second is Dirac’s quantization procedure involving the modification of canonical quantization making use of the geometrical constraints. For the Dirac equation, only the fir...
Escape of photoelectrons and Compton-scattered photons from an HPGe detector Can, Cüneyt (Wiley, 2003-07-01) The response function of a planar HPGe detector due to escape of photoelectrons and Compton-scattered photons was studied for a point source with 59.5 keV energy. It was shown that both mechanisms, in addition to Ge x-ray escape, leading to partial deposition of energy, could be observed in the same experiment. A Monte Carlo program was used to investigate these components of the response function. The results indicate that although the escape of scattered photons and Ge x-rays are of the same magnitude, th...
Photoelectron, compton and characteristic x-ray escape from an HPGe detector in the range 8-52 keV Yilmaz, E; Can, Cüneyt (Wiley, 2004-11-01) Escape of photoelectrons, Compton-scattered photons and Ge x-rays from an HPGe detector was studied as a function of energy in the range 8-52 keV. A variable-energy source producing Cu, Rb, Mo, Ag, Ba. and Tb x-rays was used. All three mechanisms for energy loss were observed in the same experiment for Ba and Tb, while only x-ray and photoelectron escapes were evident in the spectra for Ag, Mo, Rb, and Cu. Spectral features and possible mechanisms for partial energy deposition were investigated. A Monte Car...
Exact solutions for vibrational levels of the Morse potential Taşeli, Hasan (IOP Publishing, 1998-01-16) The vibrational levels of diatomic molecules via Morse potentials are studied by means of the system confined in a spherical box of radius l, II is shown that there exists a critical radius l(cr),, at which the spectrum of the usual unbounded system can be calculated to any desired accuracy. The results are compared with those of Morse's classical solution which is based on the assumption that the domain of the internuclear distance r includes the unphysical region (-infinity, 0). By determining numerically...
Design Parameters and Principles of Liquid-Crystal-Templated Synthesis of Polymeric Materials via Photolithography AKDENİZ, BURAK; Büküşoğlu, Emre (American Chemical Society (ACS), 2019-10-08) The design parameters and principles for the synthesis of polymeric microscopic objects using a method that combines photolithography and liquid crystal (LC) molecular templates have been demonstrated. Specifically, mixtures of a reactive mesogen (RM257) and nonreactive LC (E7) were polymerized using UV light and a photomask. We used photomasks with circular, triangular, rectangular, square, star-shaped, and heart-shaped features to provide initial shapes to the objects. Then, the unreacted parts were extra...

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.