The structural, electronic and vibrational properties of LiOH and NaOH: an ab initio study

Autor: Klaus Doll, Mohammadou Mérawa, Roberto Dovesi, Pierre Labéguerie, Piero Ugliengo

Publikováno v: Chemical Physics Letters. 387:453-459

The structural equilibrium parameters, the formation and hydration energies, and the O–H vibrational frequencies of LiOH and NaOH have been investigated at the ab initio level by using the periodic C rystal package. Four different methods have been

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b5bbf56ae90df2354d62c76ce0cd584a
https://doi.org/10.1016/j.cplett.2004.01.123

High-correlation methods for the calculations of the ground (X1Σ+) and first low-lying excited (A 3Σ+ and A 1Σ+) states dipole polarizabilities of NaLi

Autor: Alain Dargelos, Didier Bégué, Mohammadou Mérawa

Publikováno v: Chemical Physics Letters. 372:529-537

The dipole polarizability of the ground X 1 Σ + and excited A 3 Σ + , A 1 Σ + states of NaLi has been investigated at the ab initio level with effective core polarization potentials, by using the time-dependent gauge invariant method (TDGI). In th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b9134e56e7dbc5537844ff6d99031105
https://doi.org/10.1016/s0009-2614(03)00436-6

Long-range dispersion coefficients for the low-lying electronic states of Mg2 from the calculation of the frequency-dependent dipole polarizabilities of Mg in its ground and excited states

Autor: Mohammadou Mérawa, Michel Rérat, Claude Pouchan, Didier Bégué

Publikováno v: Chemical Physics Letters
Chemical Physics Letters, Elsevier, 2001, 334 (4-6), pp.403-410. ⟨10.1016/S0009-2614(00)01317-8⟩

cited By 7; International audience; The frequency-dependent dipole polarizabilities are calculated for the five lowest states 31S; 41S; 31P; 33P and 43S of Mg by using our time-dependent gauge invariant method (TDGI). Estimations of the long-range di

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b8ea303b53439087296f10199e8b2ed1
https://doi.org/10.1016/s0009-2614(00)01317-8

Theoretical determination of electric properties and Raman intensities of HCl and HF

Autor: Alain Dargelos, Mohammadou Mérawa

Publikováno v: Journal of Molecular Structure: THEOCHEM. 528:37-48

The dynamic polarizabilities have been calculated at different nuclear positions in order to estimate the derivatives of the polarizability and polarizability anisotropy with respect to the internuclear separation at the equilibrium geometry. Scatter

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a6ba82fc5fb54d88605c31ed7fbf13ee
https://doi.org/10.1016/s0166-1280(99)00496-0

Compton profiles and polarizability as two similar probes of the electronic structure of 14 electron diatomic molecules: An ab initio study

Autor: Albert Lichanot, Mohammadou Mérawa, Michel Rérat

Publikováno v: International Journal of Quantum Chemistry
International Journal of Quantum Chemistry, Wiley, 1999, 71 (1), pp.63-74

cited By 6; International audience; High- and low-energy scattering properties, namely, Compton profiles and polarizability, respectively, were calculated at the configuration interaction (CI) level from molecular orbitals expressed in the linear com

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::105935fc7678273323a6393336a27cf9
https://doi.org/10.1002/(sici)1097-461x(1999)71:1<63::aid-qua7>3.0.co