Zobrazeno 1 - 2
of 2
pro vyhledávání: '"Michel Gelize-Duvignau"'
Publikováno v:
Chemical Physics Letters. 368:7-11
The structural, electronic and elastic properties, as well as the IR and Raman central zone phonon frequencies of CaF 2 , SrF 2 and BaF 2 , have been evaluated by using the periodic ab initio linear combination of atomic orbitals method implemented i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::36f042c463f62a8cda9e4482e4eb3bb3
https://doi.org/10.1016/s0009-2614(02)01787-6
https://doi.org/10.1016/s0009-2614(02)01787-6
Vibrational spectra of difluoromethanimine CF2NH calculated from an ab initio CI quartic force field
Autor:
Claude Pouchan, Michel Gelize-Duvignau
Publikováno v:
Journal of Molecular Structure: THEOCHEM
Journal of Molecular Structure: THEOCHEM, Elsevier, 2002, 594 (3), pp.173-178. ⟨10.1016/S0166-1280(02)00277-4⟩
Journal of Molecular Structure: THEOCHEM, Elsevier, 2002, 594 (3), pp.173-178. ⟨10.1016/S0166-1280(02)00277-4⟩
cited By 4; International audience; Some energy levels up to 3500 cm-1 above the zero point energy have been calculated for difluoromethanimine CF2NH and its deuterated isotopmer CF2ND from a complete quartic force field computed at MP2/6-311G** leve
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::34a3a3f5f339c06b79818c5f756f646c
https://hal.archives-ouvertes.fr/hal-01598758
https://hal.archives-ouvertes.fr/hal-01598758
