TY - JOUR
T1 - Valence and Rydberg states of protonated formaldehyde
AU - Antol, Ivana
AU - Eckert-Maksić, Mirjana
AU - Müller, Thomas
AU - Dallos, Michal
AU - Lischka, Hans
N1 - Funding Information:
The authors acknowledge support by the WTZ treaty between Austria and Croatia (Project No. 11/2002) and by the Austrian Science fund within the framework of the Special Research Program F16 and Project P14442-CHE (T.M., M.D. and H.L.). The work in Zagreb (I.A. and M.E.M.) has been supported by the Ministry of Science and Technology of Croatia through project 0098056. The calculations were performed in part on the Schroedinger I Linux cluster of the Vienna University Computer Center and a Linux based Athlon MP computer at the Rudjer Bošković Institute in Zagreb.
PY - 2003/6/18
Y1 - 2003/6/18
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0038308833&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(03)00770-X
DO - 10.1016/S0009-2614(03)00770-X
M3 - Article
AN - SCOPUS:0038308833
SN - 0009-2614
VL - 374
SP - 587
EP - 593
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -