Valence and Rydberg states of protonated formaldehyde

Ivana Antol, Mirjana Eckert-Maksić, Thomas Müller, Michal Dallos, Hans Lischka

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10 Scopus citations

Abstract

MR-CISD and MR-CISD+Q calculations have been performed for the vertical excitations of protonated formaldehyde in comparison to formaldehyde. Singlet and triplet states have been investigated. It is shown that the protonation causes the Rydberg states to be shifted to higher energies by several eV. This finding is discussed by means of the Rydberg formula in terms of quantum defects for the two lowest vertical ionization energies. For protonated formaldehyde the π-π* valence state is energetically the second lowest state at 9.80 eV, about 1.50 eV below the first Rydberg n-3s state. This finding is in strong contrast to the case of formaldehyde where the π-π* state is embedded within a series of Rydberg states.

Original languageEnglish
Pages (from-to)587-593
Number of pages7
JournalChemical Physics Letters
Volume374
Issue number5-6
DOIs
StatePublished - Jun 18 2003

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