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|Title: ||On the vibrational spectrum of C9, C11 and C13|
|Authors: ||MARTIN, Jan|
|Issue Date: ||1995|
|Publisher: ||ELSEVIER SCIENCE BV|
|Citation: ||CHEMICAL PHYSICS LETTERS, 240(5-6). p. 521-525|
|Abstract: ||The harmonic frequencies and infrared intensities of C-9, C-11 and C-13 have been calculated using SCF and complete active space SCF (CASSCF) methods. The ordering of the harmonic frequencies in C-9 is predicted wrongly unless at least the pi HOMO and LUMO are included in the active space. Infrared intensities depend crucially on the size of the active space. For linear odd-numbered clusters C-13 and larger, the computed SCF spectrum is qualitatively wrong. The recent observation of a band near 1809 cm(-1) in the gas phase is explained using our CASSCF results on C-13.|
|Notes: ||UNIV INSTELLING ANTWERP,INST SCI MAT,DEPT CHEM,B-2610 WILRIJK,BELGIUM. SAN DIEGO SUPERCOMP CTR,SAN DIEGO,CA 92186.MARTIN, JML, LIMBURGS UNIV CENTRUM,DEPT SBG,UNIV CAMPUS,B-3590 DIEPENBEEK,BELGIUM.|
|ISI #: ||A1995RH74900020|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
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