Theoretical study of structural properties and dissociation pathways of FCN and ClCN

Autor:	Amit Das, I. Bhattacharyya, N. C. Bera
Rok vydání:	2007
Předmět:	Bond length Molecular geometry Ab initio quantum chemistry methods Computational chemistry Chemistry Triatomic molecule Ab initio Atomic physics Bond-dissociation energy Atomic and Molecular Physics and Optics Dissociation (chemistry) Natural bond orbital
Zdroj:	The European Physical Journal D. 42:221-226
ISSN:	1434-6079 1434-6060
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::6291af0aa863dc28c1e8744bfb71ed25 https://doi.org/10.1140/epjd/e2007-00027-7 Zobrazit plný text záznamu Plný text ve formátu PDF