Ab initio simulation of pyrene spectra in water matrices-Reference-Cited by-同舟云学术

Ab initio simulation of pyrene spectra in water matrices

Published:2014 Issue:79 Volume:4 Page:42054-42065
ISSN:2046-2069
Container-title:RSC Adv.
language:en
Short-container-title:RSC Adv.

Author:

Freidzon A. Ya.¹²³,Valiev R. R.⁴⁵⁶⁷⁶,Berezhnoy A. A.⁸⁹¹⁰¹¹

Affiliation:

1. Photochemistry Center

2. Russian Academy of Sciences

3. 119421 Moscow, Russia

4. Department of General and Inorganic Chemistry

5. National Research Tomsk Polytechnic University

6. 634050 Tomsk, Russia

7. Tomsk State University

8. Sternberg Astronomical Institute

9. Lomonosov Moscow State University

10. Universitetskii prospect 13

11. 119992 Moscow, Russia

Abstract

The absorption and emission spectra of free pyrene and pyrene in a water ice matrix were simulated ab initio with their vibronic profiles. Water ice was mimicked by a large cluster of explicit water molecules.

Funder

Russian Foundation for Basic Research

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2014/RA/C4RA05574H

Reference104 articles.

1. POLYCYCLIC AROMATIC HYDROCARBONS AND THE DIFFUSE INTERSTELLAR BANDS: A SURVEY

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3. Tentative identification of pyrene as a polycyclic aromatic molecule in UV spectra of comet P/Halley: An emission from 368 to

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