Elongation method for calculating excited states of aromatic molecules embedded in polymers

Vladimir Pomogaev; Feng Long Gu; Anna Pomogaeva; Yuriko Aoki

doi:10.1002/qua.21965

Elongation method for calculating excited states of aromatic molecules embedded in polymers

Vladimir Pomogaev, Feng Long Gu, Anna Pomogaeva, Yuriko Aoki

Research output: Contribution to journal › Article › peer-review

13 Citations (Scopus)

Abstract

Photophysical properties of polyethylene structures embedding aromatic fragments (benzene, anthracene, 4-dicyanomethylene-4H-pyran, tryptophan, and estradiol) responsible for existence lowest electronically excited states were studied by new technique involving the elongation method applied to quantum-chemical calculations. Absorption spectra and some photophysical properties were obtained. The comparison between the elongation and the conventional calculations was made, and it is shown that the elongation method is a powerful tool to determine the excited states as well as optical properties for large systems.

Original language	English
Pages (from-to)	1328-1340
Number of pages	13
Journal	International Journal of Quantum Chemistry
Volume	109
Issue number	6
DOIs	https://doi.org/10.1002/qua.21965
Publication status	Published - May 2009

All Science Journal Classification (ASJC) codes

Condensed Matter Physics
Atomic and Molecular Physics, and Optics
Physical and Theoretical Chemistry

Access to Document

10.1002/qua.21965

Fingerprint Dive into the research topics of 'Elongation method for calculating excited states of aromatic molecules embedded in polymers'. Together they form a unique fingerprint.

Cite this

@article{553085d76e8f47c9ba6c73c61f4e71c0,

title = "Elongation method for calculating excited states of aromatic molecules embedded in polymers",

abstract = "Photophysical properties of polyethylene structures embedding aromatic fragments (benzene, anthracene, 4-dicyanomethylene-4H-pyran, tryptophan, and estradiol) responsible for existence lowest electronically excited states were studied by new technique involving the elongation method applied to quantum-chemical calculations. Absorption spectra and some photophysical properties were obtained. The comparison between the elongation and the conventional calculations was made, and it is shown that the elongation method is a powerful tool to determine the excited states as well as optical properties for large systems.",

author = "Vladimir Pomogaev and Gu, {Feng Long} and Anna Pomogaeva and Yuriko Aoki",

year = "2009",

month = may,

doi = "10.1002/qua.21965",

language = "English",

volume = "109",

pages = "1328--1340",

journal = "International Journal of Quantum Chemistry",

issn = "0020-7608",

publisher = "John Wiley and Sons Inc.",

number = "6",

}

TY - JOUR

T1 - Elongation method for calculating excited states of aromatic molecules embedded in polymers

AU - Pomogaev, Vladimir

AU - Gu, Feng Long

AU - Pomogaeva, Anna

AU - Aoki, Yuriko

PY - 2009/5

Y1 - 2009/5

N2 - Photophysical properties of polyethylene structures embedding aromatic fragments (benzene, anthracene, 4-dicyanomethylene-4H-pyran, tryptophan, and estradiol) responsible for existence lowest electronically excited states were studied by new technique involving the elongation method applied to quantum-chemical calculations. Absorption spectra and some photophysical properties were obtained. The comparison between the elongation and the conventional calculations was made, and it is shown that the elongation method is a powerful tool to determine the excited states as well as optical properties for large systems.

AB - Photophysical properties of polyethylene structures embedding aromatic fragments (benzene, anthracene, 4-dicyanomethylene-4H-pyran, tryptophan, and estradiol) responsible for existence lowest electronically excited states were studied by new technique involving the elongation method applied to quantum-chemical calculations. Absorption spectra and some photophysical properties were obtained. The comparison between the elongation and the conventional calculations was made, and it is shown that the elongation method is a powerful tool to determine the excited states as well as optical properties for large systems.

UR - http://www.scopus.com/inward/record.url?scp=67049132384&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=67049132384&partnerID=8YFLogxK

U2 - 10.1002/qua.21965

DO - 10.1002/qua.21965

M3 - Article

AN - SCOPUS:67049132384

VL - 109

SP - 1328

EP - 1340

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 6

ER -

Elongation method for calculating excited states of aromatic molecules embedded in polymers

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Cite this