Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3571
Title: On the vibrational spectrum of C9, C11 and C13
Authors: MARTIN, Jan
TAYLOR, PR
Issue Date: 1995
Publisher: ELSEVIER SCIENCE BV
Source: 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.
Document URI: http://hdl.handle.net/1942/3571
DOI: 10.1016/0009-2614(95)00582-O
ISI #: A1995RH74900020
Rights: @ 1995 Elsevier Science B.V. All rights reserved
Category: A1
Type: Journal Contribution
Appears in Collections:Research publications

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