Dissociation of benzene dication [C6H6]2+:: Exploring the potential energy surface

被引：30
作者：
Anand, S
Schlegel, HB [1 ]
机构：
[1] Wayne State Univ, Dept Chem, Detroit, MI 48202 USA
[2] Wayne State Univ, Inst Comp Sci, Detroit, MI 48202 USA
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2005年 / 109卷 / 50期
关键词：
D O I：
10.1021/jp053907y
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The singlet potential energy surface for the dissociation of benzene dication has been explored, and its three major dissociation channels have been studied: C6H62+ -> C3H3+ + C3H3+, C4H3+ + C2H3+, and C5H3+ + CH3+. The calculated energetics suggest that the products will be formed with considerable translational energy because of the Coulomb repulsion between the charged fragments. The calculated energy release in the three channels shows a qualitative agreement with the experimentally observed kinetic energy release. The formation of certain intermediates is found to be common to the three dissociation channels.
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收藏
页码：11551 / 11559
页数：9
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共 63 条
[1]   Branching ratios for the dissociative recombination of hydrocarbon ions -: II.: The cases of C4Hn+ (n=1-9) [J].
Angelova, G ;
Novotny, O ;
Mitchell, JBA ;
Rebrion-Rowe, C ;
Le Garrec, JL ;
Bluhme, H ;
Seiersen, K ;
Andersen, LH .
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 2004, 232 (02) :195-203
[2]   Electronic states of the triply charged molecular ion N23+ and laser-induced Coulomb explosion [J].
Bandrauk, AD ;
Musaev, DG ;
Morokuma, K .
PHYSICAL REVIEW A, 1999, 59 (06) :4309-4315
[3]   A NEW MIXING OF HARTREE-FOCK AND LOCAL DENSITY-FUNCTIONAL THEORIES [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (02) :1372-1377
[4]   DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].
BECKE, AD .
PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100
[5]   DOUBLY CHARGED BENZENE AND ISOMERIC DICATIONS - FRAGMENTATION ENERGETICS AND CHARGE-DISTRIBUTIONS CALCULATED BY MINDO/3 MOLECULAR-ORBITAL THEORY [J].
BENTLEY, TW ;
WELLINGTON, CA .
ORGANIC MASS SPECTROMETRY, 1981, 16 (12) :523-526
[6]   Dissociative ionization of benzene in intense laser fields of picosecond duration [J].
Bhardwaj, VR ;
Vijayalakshmi, K ;
Mathur, D .
PHYSICAL REVIEW A, 1999, 59 (02) :1392-1398
[7]   STRUCTURE AND PROPERTIES OF C3H3+ CATIONS [J].
CAMERON, A ;
LESZCZYNSKI, J ;
ZERNER, MC ;
WEINER, B .
JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (01) :139-144
[8]   Subpicosecond ionization and dissociation of benzene and cyclic alkanes at 800 and 400 nm [J].
Castillejo, M ;
Couris, S ;
Koudoumas, E ;
Martin, M .
CHEMICAL PHYSICS LETTERS, 1998, 289 (3-4) :303-310
[9]   Ionization and fragmentation of aromatic and single-bonded hydrocarbons with 50 fs laser pulses at 800 nm [J].
Castillejo, M ;
Couris, S ;
Koudoumas, E ;
Martín, M .
CHEMICAL PHYSICS LETTERS, 1999, 308 (5-6) :373-380
[10]   Two-step Coulomb explosions of diatoms in intense laser fields [J].
Chelkowski, S ;
Bandrauk, AD .
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1995, 28 (23) :L723-L731
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