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Title:

Ab initio study of formic acid monomer, dimer and trimer

Group publication title:

Optica Applicata

Creator:

Ziemczonek, Leszek ; Wróblewski, Tomasz ; Karwasz, Grzegorz P.

Subject and Keywords:

optyka ; formic acid ; clusters ; electron affinity

Description:

Optica Applicata, Vol. 36, 2006, nr 4, s. 587-591

Publisher:

Oficyna Wydawnicza Politechniki Wrocławskiej

Place of publication:

Wrocław

Contributor:

Gaj, Miron. Redakcja ; Wilk, Ireneusz. Redakcja

Date:

2006

Resource Type:

artykuł

Source:

<sygn. PWr A3481II> ; click here to follow the link ; click here to follow the link

Language:

eng

Relation:

Optica Applicata ; Optica Applicata, Vol. 36, 2006 ; Optica Applicata, Vol. 36, 2006, nr 4 ; Politechnika Wrocławska. Wydział Podstawowych Problemów Techniki

Location:

Politechnika Wrocławska

Abstrakt:

Configurations of the formic acid monomer, dimer and trimer are presented. The total energies for these structures have been calculated while the negatively charged clusters were considered and the possible pathways of interaction of low energy electrons with monomers and clusters were discussed. Calculations have been executed using 6–311G** and 6–311++G** basis sets. The electron affinities of monomer and clusters are presented. Influence of choice of the molecular basis set is also discussed. Only such systematic studies allow to explain values observed experimentally, for example, in electron attachment experiments on formic acid (Martin I. et al., Phys. Chem. Chem. Phys. 7(10), 2005, p. 2212).

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