Electronic spectrum of F2CO: theoretical calculations of vertical excitation energies and intensities

Autor:	J. Pitarch-Ruiz, A. Sánchez de Merás, Ana Velasco, José Sánchez-Marín, C. Lavín, Inmaculada Martin
Rok vydání:	2011
Předmět:	Valence (chemistry) Chemistry Quantum defect symbols.namesake Rydberg constant Atomic orbital Excited state Rydberg atom Rydberg formula symbols Physics::Atomic Physics Physical and Theoretical Chemistry Atomic physics Basis set
Zdroj:	Theoretical Chemistry Accounts. 129:53-61
ISSN:	1432-2234 1432-881X
DOI:	10.1007/s00214-010-0884-6
Popis:	In this work, the linear response formalism with a triples-corrected CCSD reference wave function, LR-CCSDR(3), is applied to the calculation of vertical excitation energies of singlet states of the F2CO molecule. A basis set of atomic natural orbitals augmented with a series of Rydberg functions has been used in the calculations. A large number of electronically excited states were calculated, and the valence, Rydberg, or mixed character of the states were investigated. In addition, the molecular quantum defect orbital (MQDO) method has been used to determine transition intensities involving Rydberg states. Excitation energies and transition intensities for Rydberg states with n > 3 are reported for the first time.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::3e2b6b0bb9f4890821f88a9a25efcb81 https://doi.org/10.1007/s00214-010-0884-6 Zobrazit plný text záznamu Plný text ve formátu PDF