Bond dissociation energies for substituted polycyclic aromatic hydrocarbons and their cations

被引：26

作者：

Bauschlicher, CW ^{[1
]}

Langhoff, SR ^{[1
]}

机构：

[1] NASA, Ames Res Ctr, Moffett Field, CA 94035 USA

来源：

MOLECULAR PHYSICS | 1999年 / 96卷 / 04期

关键词：

D O I：

10.1080/00268979909482984

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 B3LYP/4-31G approach is used to compute bond energies for a series of substituted benzene, naphthalene, and anthracene molecules and their cations. The benzene bond energies are compared with experiment. The trends in the bond energies are discussed. The ionization energies are also reported and compared with available experiments.

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页码：471 / 476

页数：6

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