Excited electronic states of p-benzoquinone

Autor:	Georg Hohlneicher, Karsten Malsch, Johannes Weber
Rok vydání:	2001
Předmět:	Valence (chemistry) Chemistry General Physics and Astronomy symbols.namesake Normal mode Excited state Rydberg formula symbols Singlet state Physical and Theoretical Chemistry Atomic physics Multiplicity (chemistry) Ground state Excitation
Zdroj:	Chemical Physics. 264:275-318
ISSN:	0301-0104
Popis:	Vertical excitation energies are calculated for the valence and Rydberg states of p-benzoquinone using the CASSCF and LS–CASPT2 methods. Singlet as well as triplet states are considered. Optimized geometries and adiabatic excitation energies are determined for the states 1Au, 1B1g, 1B3g and 1B1u in both manifolds. 1 1 A u and 1 3 A u are predicted to be the lowest excited states in the respective multiplicity. The geometry of 1 1 B 3 g and 1 1 B 1 u may deviate from the D2h symmetry of the ground state. Normal modes and frequencies for the low lying valence excited states are refined by scaling the calculated CASSCF force fields in internal coordinates. Comparison with previous experimental and theoretical work leads to a revision of several earlier assignments.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::74f510ae5d68a90379e7679b8905643a https://doi.org/10.1016/s0301-0104(01)00241-5 Zobrazit plný text záznamu Full Text from ScienceDirect