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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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