Premium
Nonempirical Calculation of Polymethine Excited States
Author(s) -
Buß Volker,
Schreiber Marko,
Fülscher Markus P.
Publication year - 2001
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/1521-3773(20010903)40:17<3189::aid-anie3189>3.0.co;2-e
Subject(s) - excited state , position (finance) , order (exchange) , atomic physics , physics , chemistry , computational chemistry , finance , economics
Sometimes the simplest systems need the most sophisticated treatment! Only with multiconfigurational SCF methodology including second‐order correction (CASPT2) is it possible to quantitatively reproduce the position of the high‐intensity methine band of streptocyanine dyes such as the one shown.