Theoretical study of structural properties and dissociation pathways of FCN and ClCN
Department of Spectroscopy, Indian Association for the Cultivation of Science, Jadavpur, Kolkata, 700 032, India
Corresponding author: a firstname.lastname@example.org
Revised: 15 December 2006
Published online: 14 February 2007
Geometrical parameters, harmonic frequencies and molecular properties of FCN, ClCN, their cations and the isomers of FCN and ClCN are studied in detail using ab initio MP2, CCSD and CCSD(T) methods. The dissociation energy of FCN and ClCN in various dissociation channels has been investigated. Both ground and metastable state of the fragmented atoms are considered in their dissociation pathways. The isomerization energy of FCN and ClCN and the NBO charges of FCN, ClCN, their cations and isomers are analyzed.
PACS: 31.15.Ar – Ab initio calculations / 31.15.Ew – Density-functional theory / 33.15.Dj – Interatomic distances and angles / 33.15.Fm – Bond strengths, dissociation energies / 33.15.Ry – Ionization potentials, electron affinities, molecular core binding energy
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2007