Infrared spectra of polycyclic aromatic hydrocarbons (PAHs)

被引:59
作者
Bauschlicher, CW
Bakes, ELO
机构
[1] NASA, Ames Res Ctr, Space Technol Div, Moffett Field, CA 94035 USA
[2] NASA, Ames Res Ctr, SETI, Moffett Field, CA 94035 USA
关键词
D O I
10.1016/S0301-0104(00)00310-4
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
Synthetic infrared spectra of some polycyclic aromatic hydrocarbons containing up to 54 carbon atoms are reported. The species studied include ovalene, circumcoronene, dicoronylene, and hexabenzocoronene. We report spectra for anions, neutrals, cations, and multiply charged cations. (C) 2000 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:285 / 291
页数:7
相关论文
共 17 条
[1]   INTERSTELLAR POLYCYCLIC AROMATIC-HYDROCARBONS - THE INFRARED-EMISSION BANDS, THE EXCITATION EMISSION MECHANISM, AND THE ASTROPHYSICAL IMPLICATIONS [J].
ALLAMANDOLA, LJ ;
TIELENS, AGGM ;
BARKER, JR .
ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES, 1989, 71 (04) :733-775
[2]  
BAKES ELO, UNPUB ASTROPHYS J
[3]   The calculation of accurate harmonic frequencies of large molecules: The polycyclic aromatic hydrocarbons, a case study [J].
Bauschlicher, CW ;
Langhoff, SR .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1997, 53 (08) :1225-1240
[4]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[5]  
Boulanger F, 1996, ASTRON ASTROPHYS, V315, pL325
[6]  
Frisch M.J., 1998, GAUSSIAN98 REVISION
[7]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .25. SUPPLEMENTARY FUNCTIONS FOR GAUSSIAN-BASIS SETS [J].
FRISCH, MJ ;
POPLE, JA ;
BINKLEY, JS .
JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (07) :3265-3269
[8]  
HUDGINS DM, IN PRESS SPECTROCH A
[9]   Theoretical infrared spectra for polycyclic aromatic hydrocarbon neutrals, cations, and anions [J].
Langhoff, SR .
JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (08) :2819-2841
[10]   Infrared spectra of substituted polycyclic aromatic hydrocarbons [J].
Langhoff, SR ;
Bauschlicher, CW ;
Hudgins, DM ;
Sandford, SA ;
Allamandola, LJ .
JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (09) :1632-1646