Hindered and modulated rotational states and spectra of adsorbed diatomic molecules

Y. Shih, D. Chuu

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

Both vertical and horizontal adsorption configurations of a diatomic molecule were modeled as the rigid rotor with which the spatial motion was confined by a finite conical well. In addition to the polar hindering potential, a sinusoidal azimuthal modulation, which bears the local symmetry of the adsorption site, was incorporated. Eigenfunctions for different models were expressed analytically in terms of the hypergeometric functions, and eigenvalues were solved numerically. We found that the rotational energy levels exhibit oscillatory behavior when plotted as functions of the hindrance angle. This particular phenomenon was interpreted as the occurrence of resonance transmission of the rotor wave function at certain hindrance condition. We also found that the rotational levels were grouped into bands when the azimuthal modulation strength was increased. The solutions were used to calculate the rotational-state distribution of desorbed molecules, and agreement with the previous experiment was obtained.

Original languageEnglish
Pages (from-to)10938-10948
Number of pages11
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume54
Issue number15
DOIs
Publication statusPublished - 1996 Jan 1

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rotational spectra
rotational states
diatomic molecules
Modulation
Rigid rotors
modulation
Adsorption
rigid rotors
hypergeometric functions
Molecules
adsorption
Wave functions
bears
Eigenvalues and eigenfunctions
Electron energy levels
rotors
eigenvectors
eigenvalues
Rotors
energy levels

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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Hindered and modulated rotational states and spectra of adsorbed diatomic molecules. / Shih, Y.; Chuu, D.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 54, No. 15, 01.01.1996, p. 10938-10948.

Research output: Contribution to journalArticle

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AU - Chuu, D.

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