Excited states of ladder-type poly-p-phenylene oligomers -: art. no. 045122

被引：56

作者：

Rissler, J

Bässler, H

Gebhard, F

Schwerdtfeger, P

机构：

[1] Univ Marburg, Inst Phys Chem Kern Chem & Makromol Chem, D-35032 Marburg, Germany

[2] Univ Marburg, Fachbereich Phys, D-35032 Marburg, Germany

[3] Univ Auckland, Dept Chem, Auckland, New Zealand

来源：

PHYSICAL REVIEW B | 2001年 / 64卷 / 04期

关键词：

D O I：

10.1103/PhysRevB.64.045122

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The ground-state properties and excited states of ladder-type paraphenylene oligomers are calculated applying semiempirical methods for up to 11 phenylene rings. The results are in qualitative agreement with experimental data. A scheme to interpret the excited states is developed which reveals the excitonic nature of the excited states. The electron-hole pair of the S-1 state has a mean distance of approximately 4 Angstrom.

引用

页数：11

共 34 条

[1] SINGLET AND TRIPLET EXCITONS IN CONJUGATED POLYMERS
ABE, S
YU, J
SU, WP
[J]. PHYSICAL REVIEW B, 1992, 45 (15): : 8264 - 8271
[2] Direct determination of the exciton binding energy of conjugated polymers using a scanning tunneling microscope
Alvarado, SF
Seidler, PF
Lidzey, DG
Bradley, DDC
[J]. PHYSICAL REVIEW LETTERS, 1998, 81 (05) : 1082 - 1085
[3] Hot exciton dissociation in a conjugated polymer
Arkhipov, VI
Emelianova, EV
Bässler, H
[J]. PHYSICAL REVIEW LETTERS, 1999, 82 (06) : 1321 - 1324
[4] Photoconduction in thin films of a ladder-type poly-para-phenylene
Barth, S
Bassler, H
Scherf, U
Mullen, K
[J]. CHEMICAL PHYSICS LETTERS, 1998, 288 (01) : 147 - 154
[5] Towards a better understanding of polymer-based light-emitting diodes: A theoretical insight into the basic phenomena
Cornil, J
Beljonne, D
dosSantos, DA
Shuai, Z
Bredas, JL
[J]. SYNTHETIC METALS, 1996, 78 (03) : 209 - 217
[6] THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1 - A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL
DEWAR, MJS
ZOEBISCH, EG
HEALY, EF
STEWART, JJP
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (13) : 3902 - 3909
[7] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES
DITCHFIELD, R
HEHRE, WJ
POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) : 724 - +
[8] ESSLER FHL, CONDMAT0103406
[9] FRISCH MJ, 1998, COMPUTER CODE GAUSSI
[10] THE ISOMERS OF SILACYCLOPROPANE
GORDON, MS
[J]. CHEMICAL PHYSICS LETTERS, 1980, 76 (01) : 163 - 168

← 1 2 3 4 →