Density functional theory study of neutral, singly, and multiply charged Polycylcic Aromatic Hydrocarbon molecules

被引：0
|
作者：
Zettergren, Henning [1 ]
Holm, Anne I. S. [1 ]
Johansson, Henrik [1 ]
Cederquist, Henrik [1 ]
机构：
[1] Stockholm Univ, Dept Phys, SE-10691 Stockholm, Sweden
来源：
XXVII INTERNATIONAL CONFERENCE ON PHOTONIC, ELECTRONIC AND ATOMIC COLLISIONS (ICPEAC 2011), PTS 1-15 | 2012年 / 388卷
关键词：
D O I：
10.1088/1742-6596/388/10/102023
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
We have studied multiply ionization for a range of Polycyclic Aromatic Hydrocarbons (PAHs) and their charge dependent stabilities with respect to H-, H+-, C2H2- and C2H2+-emissions by means of Density Functional Theory. The adiabatic dissociation energies reveal information about the competition between these channels as functions of PAH charge state and provide predictions of the thermodynamical stability limits, while the sequences of ionization energies may e. g. be used to extract absolute ionization cross sections of astrophysical relevance.
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