Butterfly C2H2++: new way for the decomposition of the acetylene dication.
作者： J. Palaudoux , M. Hochlaf
DOI: 10.1063/1.2431642
关键词: Dication 、 Ab initio quantum chemistry methods 、 Ion 、 Dissociation (chemistry) 、 Potential energy surface 、 Crystallography 、 Photochemistry 、 Singlet state 、 Ab initio 、 Chemistry 、 Acetylene
摘要: Using highly correlated ab initio methods, a new transition state is characterized in the lowest singlet potential energy surface of HCCH++. This possesses dibridged (or "butterfly") form not observed yet for any acetylic compound. It can be reached either directly or after spin-orbit conversion triplet HCCH++ ions. In light these calculations, reaction pathway proton pair formation (i.e., HCCH++-> C-2+H++H+) proposed. (c) 2007 American Institute Physics.
scitation.org
harvard.edu
archives-ouvertes.fr
aip.org 
sci-hub.se 参考文章(20)
Jianbo Liu, Wenwu Chen, M. Hochlaf, Ximei Qian, Chao Chang, C. Y. Ng, Unimolecular decay pathways of state-selected CO2+ in the internal energy range of 5.2–6.2 eV: An experimental and theoretical study Journal of Chemical Physics. ,vol. 118, pp. 149- 163 ,(2003) , 10.1063/1.1524180
M. Hochlaf, G. Chambaud, P. Rosmus, T. Andersen, H. J. Werner, Quartet and sextet states of CS Journal of Chemical Physics. ,vol. 110, pp. 11835- 11840 ,(1999) , 10.1063/1.479125
O.I. Smith, Cross-sections for formation of parent and fragment ions by electron impact from C2N2 International Journal of Mass Spectrometry and Ion Processes. ,vol. 54, pp. 55- 59 ,(1983) , 10.1016/0168-1176(83)85005-8
D. Duflot, J‐M. Robbe, J‐P. Flament, Ab initio study of the acetylene and vinylidene dications fragmentation Journal of Chemical Physics. ,vol. 102, pp. 355- 363 ,(1995) , 10.1063/1.469410
A. Ben Houria, Z. Ben Lakhdar, M. Hochlaf, F. Kemp, I. R. McNab, Theoretical investigation of the SO2+ dication and the photo-double ionization spectrum of SO The Journal of Chemical Physics. ,vol. 122, pp. 054303- 054303 ,(2005) , 10.1063/1.1834513
Peter J. Knowles, Hans-Joachim Werner, An efficient method for the evaluation of coupling coefficients in configuration interaction calculations Chemical Physics Letters. ,vol. 145, pp. 514- 522 ,(1988) , 10.1016/0009-2614(88)87412-8
M. Bogey, H. Bolvin, C. Demuynck, J. Destombes, Nonclassical double-bridged structure in silicon-containing molecules: Experimental evidence in Si2H2 from its submillimeter-wave spectrum. Physical Review Letters. ,vol. 66, pp. 413- 416 ,(1991) , 10.1103/PHYSREVLETT.66.413
T. S. Zyubina, Y. A. Dyakov, S. H. Lin, A. D. Bandrauk, A. M. Mebel, Theoretical study of isomerization and dissociation of acetylene dication in the ground and excited electronic states. Journal of Chemical Physics. ,vol. 123, pp. 134320- 134320 ,(2005) , 10.1063/1.2050649
Hans‐Joachim Werner, Peter J. Knowles, An efficient internally contracted multiconfiguration–reference configuration interaction method Journal of Chemical Physics. ,vol. 89, pp. 5803- 5814 ,(1988) , 10.1063/1.455556
Peter J. Knowles, Hans-Joachim Werner, An efficient second-order MC SCF method for long configuration expansions Chemical Physics Letters. ,vol. 115, pp. 259- 267 ,(1985) , 10.1016/0009-2614(85)80025-7