Universität zu Köln

Linker, Gerrit-Jan, van Duijnen, Piet Th., van Loosdrecht, Paul H. M. ORCID: 0000-0002-3704-9890 and Broer, Ria (2015). Theoretical study of the ground state of (EDO-TTF)(2)PF6. Comput. Theor. Chem., 1069. S. 105 - 112. AMSTERDAM: ELSEVIER SCIENCE BV. ISSN 1872-7999

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Abstract

In this paper we present a theoretical study of the nature of the ground state of the (EDO-TTF)(2)PF6 charge transfer salt by using ab initio quantum chemical theory for clusters in vacuum, for embedded clusters and for the periodic system. Exemplary for other organic charge transfer systems, we show that by using a relatively low level of theory it is possible to obtain a good understanding of the electronic structure of the ground state. An assessment is made of the proximity of the triplet, the open shell singlet and the closed shell singlet states of (EDO-TTF)(2)PF6. Our calculations reveal also that several charge ordered states are very close in energy. (C) 2015 Elsevier B.V. All rights reserved.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Linker, Gerrit-Jan UNSPECIFIED UNSPECIFIED UNSPECIFIED van Duijnen, Piet Th. UNSPECIFIED UNSPECIFIED UNSPECIFIED van Loosdrecht, Paul H. M. UNSPECIFIED orcid.org/0000-0002-3704-9890 UNSPECIFIED Broer, Ria UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-392487
DOI:	10.1016/j.comptc.2015.07.009
Journal or Publication Title:	Comput. Theor. Chem.
Volume:	1069
Page Range:	S. 105 - 112
Date:	2015
Publisher:	ELSEVIER SCIENCE BV
Place of Publication:	AMSTERDAM
ISSN:	1872-7999
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Physics > Institute of Physics II
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language SINGLET BENZYNE THERMOCHEMISTRY; STABILITY; PACKAGE; CASPT2 Multiple languages Chemistry, Physical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/39248