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.

引用

收藏

页码：11551 / 11559

页数：9

相关论文

共 63 条

[11] Femtosecond laser-induced dissociative ionization and Coulomb explosion of ethanol [J].

Chen, JX ;

Ma, R ;

Ren, HZ ;

Li, X ;

Yang, H ;

Gong, QH .

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 2005, 241 (01) :25-29

[12] Observation of enhanced ionization of molecular ions in intense laser fields [J].

Constant, E ;

Stapelfeldt, H ;

Corkum, PB .

PHYSICAL REVIEW LETTERS, 1996, 76 (22) :4140-4143

[13] Changes in the SO2 geometry during the laser-induced multiple ionization and fragmentation [J].

Cornaggia, C ;

Salin, F ;

LeBlanc, C .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1996, 29 (20) :L749-L754

[14] LASER-INDUCED NUCLEAR MOTIONS IN THE COULOMB EXPLOSION OF C2H2+ IONS [J].

CORNAGGIA, C ;

SCHMIDT, M ;

NORMAND, D .

PHYSICAL REVIEW A, 1995, 51 (02) :1431-1437

[15] GROUND-STATES OF MOLECULES .67. THE C6R62+ (BENZENE DICATION) SYSTEM [J].

DEWAR, MJS ;

HOLLOWAY, MK .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (22) :6619-6627

[16] Photoionization/dissociation of alkyl substituted benzene molecules using intense near-infrared radiation [J].

DeWitt, MJ ;

Peters, DW ;

Levis, RJ .

CHEMICAL PHYSICS, 1997, 218 (1-2) :211-223

[17] REACTION-PATH FOLLOWING IN MASS-WEIGHTED INTERNAL COORDINATES [J].

GONZALEZ, C ;

SCHLEGEL, HB .

JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (14) :5523-5527

[18] AN IMPROVED ALGORITHM FOR REACTION-PATH FOLLOWING [J].

GONZALEZ, C ;

SCHLEGEL, HB .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (04) :2154-2161

[19] Angular distributions of the fragments from Coulomb explosions of diatomic molecules in intense laser fields [J].

Gridchin, VV ;

Popov, AM ;

Smirnova, OV .

JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 2001, 93 (02) :295-300

[20] A STRUCTURAL INVESTIGATION OF [C6H6]2+ AND [C6H6]+. IONS INVOLVED IN CHARGE-EXCHANGE REACTIONS [J].

GUILHAUS, M ;

KINGSTON, RG ;

BRENTON, AG ;

BEYNON, JH .

ORGANIC MASS SPECTROMETRY, 1985, 20 (09) :565-571

← 1 2 3 4 5 6 7 →