The potential function for the CCC bending in carbon suboxide studied by Ab initio calculations

Autor:	Edvin Wisløff Nilssen, Hans Martin Seip, Harald H. Jensen
Rok vydání:	1974
Předmět:	chemistry.chemical_compound Work (thermodynamics) chemistry Ab initio quantum chemistry methods Linear form Anharmonicity General Physics and Astronomy Function (mathematics) Bending Physical and Theoretical Chemistry Carbon suboxide Molecular physics
Zdroj:	Chemical Physics Letters. 27:338-341
ISSN:	0009-2614
DOI:	10.1016/0009-2614(74)90236-x
Popis:	Ab initio calculations using a (9s5pld) basis give a high degree of anharmonicity in the CCC bending potential for C 3 O 2 in agreement with experimental evidence. The barrier corresponding to the linear form is, however, not reproduced in the present work.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::f2ae612e7a81b8ab96f1c06f2449fe84 https://doi.org/10.1016/0009-2614(74)90236-x Zobrazit plný text záznamu