A systematic theoretical investigation of the lowest valence- and Rydberg-excited singlet states of trans-butadiene. The character of the 1<Superscript>1</Superscript>B<Subscript>u</Subscript> (V) state revisited期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

A systematic theoretical investigation of the lowest valence- and Rydberg-excited singlet states of trans-butadiene. The character of the 11Bu (V) state revisited

Authors:	Michal?Dallos,Hans?Lischka author-information" > author-information__contact u-icon-before" > mailto:hans.lischka@univie.ac.at" title=" hans.lischka@univie.ac.at" itemprop=" email" data-track=" click" data-track-action=" Email author" data-track-label=" " >Email author

Affiliation:	(1) Institute for Theoretical Chemistry and Structural Biology, University of Vienna, Währingerstrasse 17, 1090 Vienna, Austria

Abstract:

Keywords:	Rydberg and valence states Ab initio multireference calculations Multireference configuration interaction with singles and doubles and multireference averaged quadratic coupled cluster Valence character of the 1¹B_u state
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