Evaluation of electronic polarization energy in oligoacene molecular crystals using the solvated supermolecular approach-Reference-Cited by-同舟云学术

Evaluation of electronic polarization energy in oligoacene molecular crystals using the solvated supermolecular approach

Published:2017 Issue:22 Volume:19 Page:14453-14461
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Xu Tao¹²³⁴⁵,Wang Wenliang¹²³⁴⁵^ORCID,Yin Shiwei¹²³⁴⁵^ORCID,Wang Yun⁶⁷⁸⁹^ORCID

Affiliation:

1. Key Laboratory for Macromolecular Science of Shaanxi Province

2. School of Chemistry and Chemical Engineering

3. Shaanxi Normal University

4. Xi'an city

5. China

6. Centre for Clean Environment and Energy

7. Griffith School of Environment

8. Griffith University

9. Australia

Abstract

The solvated supermolecular approach, i.e., block-localized wave function coupled with polarizable continuum model (BLW/PCM), was proposed to calculate molecular ionization potential (IP), electron affinity (EA) in the solid phase, and related electronic polarization.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP01534H

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