Theoretical study of structural properties and dissociation pathways of FCN and ClCN View Full Text


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Article Info

DATE

2007-02-14

AUTHORS

I. Bhattacharyya, N. C. Bera, A. K. Das

ABSTRACT

.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. More... »

PAGES

221-226

Identifiers

URI

http://scigraph.springernature.com/pub.10.1140/epjd/e2007-00027-7

DOI

http://dx.doi.org/10.1140/epjd/e2007-00027-7

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1023460563


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