Naslov
Ab initio MR-CISD study of electron absorption spectra of formamide-X^+ (X=Li, Na) complexes

Autori
Antol, Ivana ; Eckert-Maksić, Mirjana ; Lischka, Hans

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
1st European Chemistry Congress _ Abstract book / Horvai, Gyorgy - Budimpešta : Hungarian Chemical Society, 2006, 22-22

Skup
European Chemistry Congress (1 ; 2006)

Mjesto i datum
Budimpešta, Mađarska, 27.08.2006. - 31.08.2006

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
MR-CISD; formamid
(MR-CISD; formamide)

Sažetak
Results of the MR-CISD and MR-CISD+Q calculations of geometries, energies and electronic absorption spectra of formamide and its O- and N- complexes with Li+ and Na+ ions will be presented and compared to that of the corresponding protonated species [1]. Analysis of the calculated electronic absorption spectra reveals that the lowest excited state in the parent molecule, as well as in the metal ion complexes, corresponds to the no- * valence excited state. In both complexes this state is moved to higher excitation energies (by 0.76 and 0.58 eV for Li+ and Na+ complex, respectively) in comparison to the neutral molecule. Contrary to that, the second valence excited state ( - *) has by about 0.3 eV lower excitation energy than in the neutral molecule [2]. The structures of complexes for the lowest excited states and the effect of electron excitation on metal affinities will be discussed in some details. In comparison to the protonation process [1] weaker interactions were observed and a larger variety of structures was found.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA