Mostrando 4 resultados de: 4
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Journal of Molecular Structure: THEOCHEM(2)
International Journal of Quantum Chemistry(1)
Theoretical Chemistry Accounts(1)
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Química física(3)
Organizaciones y gestión(1)
Química analítica(1)
Química y ciencias afines(1)
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scopus(4)
A density functional theory test study on the N<inf>2</inf>⋯He dimer
ArticleAbstract: In the present contribution we report a study of the weakly bound van der Waals N2-He molecule in thPalabras claves:density functional theory, Energy surface, Van der WaalsAutores:Eduardo V. Ludeña, Hernandez A.J., José Luis Paz, Manzanares I C., Salazar M.C.Fuentes:scopusDensity functional theory test study on the CO ···· He dimer
ArticleAbstract: In the current paper we have investigated the bonding properties of the weakly bound van der Waals CPalabras claves:Ab initio, CO-He, density, functional, Van der WaalsAutores:Eduardo V. Ludeña, Hernandez A.J., José Luis Paz, Manzanares I C., Salazar M.C.Fuentes:scopusAb initio basis set study of the CO···He van der Waals interaction
Conference ObjectAbstract: The ab initio potential energy surface for the weakly bound van der Waals CO···He has been performedPalabras claves:Ab-initio calculations, Carbon monoxide, Van der WaalsAutores:Hernandez A.J., José Luis Paz, Salazar M.C.Fuentes:scopusAb initio excitation spectrum of the CO-Ar van der Waals molecule
ArticleAbstract: In the present contribution, we performed ab initio calculations at the CCSD(T) level of theory in tPalabras claves:BSSE, CCSD(T), Excitation energy, Van der Waals, Vibrational frequenciesAutores:Castejón H., Hernandez A.J., José Luis Paz, Salazar M.C.Fuentes:scopus