A CASSCF study of the S0 and S1 states of phenol

Autor:	S. Schumm, Markus Gerhards, Karl Kleinermanns, H. Gier, W. Roth
Rok vydání:	1996
Předmět:	Basis (linear algebra) Chemistry Excited state General Physics and Astronomy State (functional analysis) Physical and Theoretical Chemistry Atomic physics Energy (signal processing) Basis set Excitation
Zdroj:	Chemical Physics Letters. 263:126-132
ISSN:	0009-2614
DOI:	10.1016/s0009-2614(96)01172-4
Popis:	Different basis sets and active spaces have been employed to determine the geometries and vibrational frequencies of phenol in its electronic ground and first excited state at the CASSCF level of theory. Good agreement with experimentally determined rotational constants was achieved using Dunning's correlation consistent cc-pVDZ basis set. The electronic origin of the S 1 ← S 0 excitation has been calculated with an accuracy of 0.1 eV considering zero-point energy corrections for both the S 0 and S 1 states. Additionally, S 1 state frequencies were calculated at the CIS/cc-pVDZ level of theory.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::b0b44b3285cc17e6221d8deaa372ff75 https://doi.org/10.1016/s0009-2614(96)01172-4 Zobrazit plný text záznamu Full Text from ScienceDirect