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Titolo:
CYCLOBUTADIENE RADICAL-CATION - AN AB-INITIO STUDY OF THE JAHN-TELLERSURFACE
Autore:
ROESELOVA M; BALLY T; JUNGWIRTH P; CARSKY P;
Indirizzi:
UNIV FRIBOURG,DEPT PHYS CHEM,PEROLLES CH-1700 FRIBOURG SWITZERLAND ACAD SCI CZECH REPUBL,J HEYROVSKY INST PHYS CHEM CR-18223 PRAGUE 8 CZECH REPUBLIC
Titolo Testata:
Chemical physics letters
fascicolo: 4-6, volume: 234, anno: 1995,
pagine: 395 - 404
SICI:
0009-2614(1995)234:4-6<395:CR-AAS>2.0.ZU;2-4
Fonte:
ISI
Lingua:
ENG
Soggetto:
REIONIZATION MASS-SPECTROMETRY; POTENTIAL-ENERGY SURFACE; ION-MOLECULE REACTIONS; PHOTOELECTRON-SPECTRUM; TETRAHEDRANE; DIMETHYLACETYLENE; DISSOCIATION; ACETYLENE; OXIDATION;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
37
Recensione:
Indirizzi per estratti:
Citazione:
M. Roeselova et al., "CYCLOBUTADIENE RADICAL-CATION - AN AB-INITIO STUDY OF THE JAHN-TELLERSURFACE", Chemical physics letters, 234(4-6), 1995, pp. 395-404

Abstract

The Jahn-Teller potential energy surface of the cyclobutadiene radical cation is reinvestigated at the CCSD(T)/TZP//RMP2/6-311G(2d, p) level. It is found that out-of-plane deformations come into play as one moves away from the D-4h geometry. The relaxed radical cation has two potential energy minima, a planar rectangle 1.7 kcal/mol below a puckered rhombus, which are interconnected by a transition state lying 1.5 kcal/mol above the latter. However, upon inclusion of zero-point energies, the transition state falls 0.1 kcal/mol below the puckered minimum and the enthalpies at 0 K of the three stationary points all lie within 0.54 kcal/mol. This indicates that the potential energy surface of this cation is strongly anharmonic. The repercussions of these findingswith regard to recent experiments are discussed.

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Documento generato il 28/11/20 alle ore 02:47:48