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  • 1
    Electronic Resource
    Electronic Resource
    Internal rotation in high-resolution ultraviolet spectra. I. Semirigid model of a C2v top–Cs frame internal motion (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 11139-11146 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An internal rotor model to fit and simulate rotationally resolved electronic spectra of molecules or complexes with an internal top of C2v symmetry and a frame of symmetry Cs or C2v in the semirigid approximation is described. The rotation–internal rotation problem is solved independently for both electronic states by numerical diagonalization of the energy matrices, which are factored according to the symmetry properties of the Hamiltonian. Finally, selection rules and line strength expressions for the simulation of electronic spectra are given. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1416874
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  • 2
    Electronic Resource
    Electronic Resource
    Internal rotation in high-resolution ultraviolet spectra. II. Spectrum and structure of the aniline–nitrogen van der Waals complex (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 11147-11156 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Rotationally resolved S1←S0 electronic spectra of the nitrogen complex of aniline have been observed. The spectra are split into two subbands due to internal rotation of N2. The analysis of the rotational constants reveals that N2 is located above the ring plane of aniline and in the symmetry plane of aniline in the equilibrium position. Barriers hindering internal rotation have been obtained from fitting experimental transitions frequencies using a semirigid C2v top–Cs frame internal rotation model. Upon excitation into S1, the distance of N2 to the ring decreases and the internal rotation barrier increases by a factor larger than 2. Possible reasons for this behavior are discussed. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1416875
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