TITLE

Prediction of the intensity and structure of spectra associated with the endohedral motions of metal-containing buckyballs

AUTHOR(S)
Van Cleef, Garrett W.; Renkes, Gordon D.; Coe, James V.
PUB. DATE
January 1993
SOURCE
Journal of Chemical Physics;1/15/1993, Vol. 98 Issue 2, p860
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
A theoretical simulation is presented of the absorption spectrum of a particle trapped within a spherical potential with a barrier to motion through the center of the potential. The system is investigated as a simple model for ionic endohedral metallofullerenes, such as Na+[ATOTHER]@xa[/ATOTHER] C60-. The radial Schrödinger equation was solved using an inverted Morse potential from Ballester and Dunlap, which they obtained by spherically averaging an icosahedral potential calculated with density functional theory for a Na+ in a neutral C60. The resulting energies and wave functions were used to generate a spectrum which lies in the microwave and far infrared regions. The energy levels have been characterized using relations generally applied to diatomic molecules with parameters analogous to ωe, ωexe, Be, De, and αe. There is a high degree of mixing of vibration and rotation in this system. Transition matrix elements were computed for transitions in both the microwave and far infrared regions which suggest that the transitions would be quite intense. It is hoped that this investigation will encourage an experimental search for these spectra and provide a useful first step in guiding the interpretation of the far infrared and microwave spectra of metal-containing fullerenes.
ACCESSION #
7632754

 

Related Articles

  • High resolution absorption spectrum of jet-cooled OCS between 64 000 and 91 000 cm-1. Cossart-Magos, Claudina; Jungen, Martin; Xu, Rong; Launay, Françoise // Journal of Chemical Physics;8/8/2003, Vol. 119 Issue 6, p3219 

    The absorption spectrum of jet-cooled OCS was photographed from 190 to 110 nm at a resolution limit of 0.0008 nm. No band maximum was observed between 190 and 156 nm, i.e., below 64 000 cm[SUP-1]. Ab initio calculations of the electronic energies and transition moments were carried out,...

  • Optical spectra and energy level analysis of Dy3+:LaCl3. Rana, R. S.; Shertzer, J.; Kaseta, F. W.; Garvey, R.; Rana, D.; Feng, S. Y. // Journal of Chemical Physics;2/15/1988, Vol. 88 Issue 4, p2242 

    The absorption spectrum of Dy3+:LaCl3 at 4 K has been photographed and measured from 20 000 to 38 000 cm-1. Based on this and previous data, an empirical energy level scheme consisting of 151 observed crystal levels from 0 to 34 130 cm-1 has been determined for the 4f9 ground configuration of...

  • The vibrational energy levels in acetylene. III. 12C2D2. Herman, M.; El Idrissi, M.I. // Journal of Chemical Physics;1/22/1998, Vol. 108 Issue 4, p1377 

    Part III. Examines the vibrational levels in acetylene. Influence of acetylene isotopomers in vibrational energy pattern of a polyatomic molecule; Analysis of the absorption spectrum of 12C2D2 using Fourier transform absorption and intracavity laser absorption spectroscopies; Investigation of...

  • NIR Versus Mid-IR: How to Choose. Wilks, Paul // Spectroscopy;Mar2007 Supplement, Vol. 22, p32 

    The article discusses the advantages and disadvantages of near infrared (NIR) and mid-infrared spectroscopy as basic analytical tools. Higher energy levels and sensitivity photo conductive detectors are the noted characteristics of NIR whereas mid-IR is known for its delineated absorption bands...

  • Judd-Ofelt Analysis of the Er3+ Ions in Double-Doped CaF2:(Er3+,Yb3+) Crystal. Buse, Gabriel; Preda, Eleonora; Stef, Marius; Pruna, Andreea; Stef, Florentina; Nicoara, Irina // AIP Conference Proceedings;5/17/2009, Vol. 1131 Issue 1, p131 

    The double-doped CaF2:(0.14 mol% ErF3,1.31 mol% YbF3) and CaF2:0.12 mol% ErF3 crystals were grown in our crystal research laboratory using the vertical Bridgman method. The Judd-Ofelt intensity parameters O2, O4, and O6 for f-f transitions of Er3+ ions were determined from the optical absorption...

  • Electronic States in Trans-CoCl2(H2O)4 Complex. Souissi, Hajer; Kammoun, Souha // Materials Sciences & Applications;Aug2011, Vol. 2 Issue 8, p1121 

    The polarized absorption spectra of cobalt(II) in trans-CoCl2(H2O)4.2H2O provides important information about the electronic structure. Semi-empirical calculation of the crystal-field levels of the cobalt(II) with D4h point group symmetry in CoCl2(H2O)4â‹…2H2O are carried out, leading to a...

  • Combined analysis of the PFOODR data on the a 3Σ, 23Πg, 23Σ, 33Πg, and 43Σ states of the K2 molecule. Sovkov, V.; Ivanov, V.; Li, D.; Xie, F.; Li, Li // Optics & Spectroscopy;Nov2007, Vol. 103 Issue 5, p723 

    The known and new heterogeneous spectral data on the triplet states a 3Σ, 23Πg, 23Σ, 33Πg, and 43Σ of the K2 dimer are simultaneously fitted. The data published in J. Mol. Spectrosc. 234, 41 (2005) are refined. The new information used in the analysis contains the data on the...

  • Energy-level structure and spectral analysis of Nd3+(4f 3) in polycrystalline ceramic garnet Y3Al5O12. Gruber, John B.; Sardar, Dhiraj K.; Yow, Raylon M.; Allik, Toomas H.; Zandi, Bahram // Journal of Applied Physics;9/15/2004, Vol. 96 Issue 6, p3050 

    A detailed crystal-field splitting analysis is given for the 26 lowest-energy multiplet manifolds, 2S+1LJ, of Nd3+ (4f3) in polycrystalline ceramic garnet Y3Al5O12 (YAG). The absorption spectra obtained between 8 K and room temperature, and between 1750 and 350 nm, and the fluorescence spectrum...

  • Midinfrared luminescence properties and laser potentials of Pr3+ doped KPb2Cl5 and CsCdBr3. Ferrier, A.; Velázquez, M.; Doualan, J.-L.; Moncorgé, R. // Journal of Applied Physics;Dec2008, Vol. 104 Issue 12, p123513 

    The paper presents the spectroscopic and the fluorescence properties of the Pr3+ doped low-energy phonon and nonhygroscopic chloride and bromide single crystals KPb2Cl5 and CsCdBr3. Room temperature absorption spectra have been registered and analyzed, by using standard as well as modified...

Share

Read the Article

Courtesy of AIRBUS FRANCE S.A.S.

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics