An ab initio study of the noble gas compound HKrCl

Autor:	Scott Yockel, Angela K. Wilson, James J. Seals
Rok vydání:	2004
Předmět:	Argon Electronic correlation Krypton Ab initio General Physics and Astronomy chemistry.chemical_element Noble gas chemistry.chemical_compound Decomposition pathway chemistry Chemical bond Computational chemistry Physical chemistry Noble gas compound Physical and Theoretical Chemistry
Zdroj:	Chemical Physics Letters. 393:448-452
ISSN:	0009-2614
DOI:	10.1016/j.cplett.2004.06.082
Popis:	Recent developments in noble gas chemistry have illustrated the potential for noble gases such as argon and krypton to participate in chemical bonding. In this study, electron correlation methods (i.e. CCSD(T)) in combination with the correlation consistent basis sets [cc-pV x Z, aug-cc-pV x Z, cc-pV( x + d )Z, and aug-cc-pV( x + d)Z, where x = D(2), T(3), Q(4), 5] have been used to investigate the ground and transition state structures, vibrational properties, and relative energetics of the recently observed HKrCl species. The decomposition pathway of HKrCl to HCl + Kr has also been examined.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::8ae9cd6dbcb2bddd7f6b402d532c9dc6 https://doi.org/10.1016/j.cplett.2004.06.082 Zobrazit plný text záznamu Full Text from ScienceDirect