Zobrazeno 1 - 10 of 48 pro vyhledávání: '"M Mérawa"'
1
Dynamic dipole polarizabilities for the ground 41S and the low-lying 41,3P and 51,3S excited states of Zn. Calculation of long-range coefficients of Zn2
Autor: O Gropen, Michel Rérat, Claude Pouchan, M Mérawa, K. Ellingsen
Publikováno v: Journal of Physics B: Atomic, Molecular and Optical Physics
Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 2001, 34 (12), pp.2313-2323. ⟨10.1088/0953-4075/34/12/302⟩
cited By 14; International audience; Dynamic dipole polarizabilities for the ground 41S and the low-lying 41,3p and 51,3S excited states of Zn are calculated by the time-dependent gauge-invariant method and compared with other experimental and theore
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7b2e3d64f01ee5a625217193258e8c08
https://doi.org/10.1088/0953-4075/34/12/302
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2
Dynamic polarizabilities and Van der Waals coefficients for alkali atoms Li, Na and alkali dimer molecules Li2, Na2 and NaLi
Autor: M. Mérawa, A. Dargelos
Publikováno v: Journal de Chimie Physique et de Physico-Chimie Biologique. 95:1711-1730
Les polarisabilites des atomes alcalins Li, Na, et des molecules diatomiques homonucleaires et heteronucleaire Li 2 , Na 2 et NaLi ont ete calculees au niveau SCF (Self Consistent Field) et au niveau correle a partir d'une methode invariante de jauge
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f2bff99169063b41873ce38307d4bb5f
https://doi.org/10.1051/jcp:1998336
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3
Polarisabilités et hyperpolarisabilités statiques et dynamiques de CO+ dans son état fondamental (X2∑+) à partir d’un calcul ab-initio IC
Autor: M Mérawa, M Rérat, C Pouchan, D. Bégué
Publikováno v: Journal de Chimie Physique. 94:1553-1567
Les polarisabilites electriques statiques et dynamiques de l'etat fondamental (X 2 Σ + ) du radical CO + ont ete calculees a partir d'une methode invariante de jauge dependant du temps (TDGI), prenant en compte les effets de la correlation electroni
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ed2d658fb5135a87664815aff91ad36e
https://doi.org/10.1051/jcp/1997941553
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4
Ab initio Cl calculation of dynamic polarizabilities and hyperpolarizabilities of CF+ in its ground electronic state Χ1Ʃ+
Autor: M Mérawa
Publikováno v: Journal de Chimie Physique. 93:1492-1508
Le moment dipolaire electrique a ete calcule en se servant d'une base contractee de 118 orbitales de type gaussiennes. Nous comparons dans un premier temps nos resultats SCF (Self Consistent Field) obtenus a partir d'une methode CPHF (Coupled Perturb
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6213b1dffa683f6393083b0e0bdd3e89
https://doi.org/10.1051/jcp/1996931492
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5
Ab initio Cl determination of electric moments and frequency dependent polarizabilities and hyperpolarizabilities for CO
Autor: Claude Pouchan, M Mérawa, M Rérat
Publikováno v: Journal de Chimie Physique. 91:1387-1400
Les polarisabilites dipolaires dynamiques de la molecule CO ont ete calculees a partir d'une methode invariante de jauge dependant du temps (TDGI), en prenant en compte les effets de correlation electronique. Les resultats obtenus par cette methode s
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6c804191095b07c18ea5cbdd3cffb139
https://doi.org/10.1051/jcp/1994911387
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6
Choix de la jauge dans le calcul quantique de propriétés électromagnétiques des molécules
Autor: M Rérat, M Mérawa, Claude Pouchan
Publikováno v: Journal de Chimie Physique. 90:477-489
Le calcul quantique de proprietes electroniques comme les susceptibilites electriques ou magnetiques necessite de definir une jauge pour decrire le champ electromagnetique. Dans les ”conditions habituelles” de calcul, les resultats sont dependant
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::43225ceb5f5fb08a1a7d8d2f3ea08f26
https://doi.org/10.1051/jcp/1993900477
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7
Structure and dynamics of AIPO4-5 and other aluminophosphates: Classical molecular dynamics and ab initio calculations
Autor: M Mérawa, Ross Brown, Patrice Bordat, Pierre Labéguerie, Johanna Kirstein
Publikováno v: Journal of Physical Chemistry C
Journal of Physical Chemistry C, American Chemical Society, 2007, 111 (29), pp.10972--10981. ⟨10.1021/jp070888e⟩
International audience; While the topology of the molecular sieve AIPO4-5 (structure type AFI) is well established, details of the structure determined experimentally, such as the precise space group, have varied significantly since its first synthes
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5be16b7ef9231cfee3142bace1a4f095
https://hal.archives-ouvertes.fr/hal-01567172
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8
Phonon vibrational frequencies and elastic properties of solid SrFCl. An ab initio study
Autor: Pierre Labéguerie, Fabien Pascale, Roberto Dovesi, N. Makhouki, Claudio M. Zicovich-Wilson, M. Mérawa
Publikováno v: The European Physical Journal B: Condensed Matter and Complex Systems
The European Physical Journal B: Condensed Matter and Complex Systems, Springer-Verlag, 2005, 43 (4), pp.453-461. ⟨10.1140/epjb/e2005-00078-6⟩
The phonon vibrational frequencies, electronic and elastic properties of SrFCl, one of the members of the alkaline-earth fluorohalide family crystallizing with the PbFCl-type structure, have been investigated, for the first time, at the ab initio lev
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::26a3bcc9c32d54795e5e8eeb2e35c18b
https://hal.archives-ouvertes.fr/hal-01891686
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9
Time-dependent gauge-invariant calculations of the dynamic polarizabilities of NO+ in its electronic ground state X 1∑+
Autor: Didier Bégué, M Mérawa, Claude Pouchan
Publikováno v: Journal of Molecular Structure: THEOCHEM
Journal of Molecular Structure: THEOCHEM, Elsevier, 2003, 633 (2-3), pp.157-161. ⟨10.1016/S0166-1280(03)00270-7⟩
cited By 2; International audience; The dynamic polarizabilities and their R-dependence have been calculated for NO+ from a time-dependant gauge invariant (TDGI) method. The static TDGI results: ᾱ = 6.89 a.u., Δα = 3.22 a.u., compare very well wi
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5d37055b5ba98d748a88add47bba0a0f
https://hal.archives-ouvertes.fr/hal-01598755
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10
Dynamic dipole polarizabilities and C6 dispersion coefficients for small clusters of beryllium Ben (n=2,3,4)
Autor: Didier Bégué, Claude Pouchan, M Mérawa, Michel Rérat
Publikováno v: Chemical Physics Letters
Chemical Physics Letters, Elsevier, 1999, 301 (1-2), pp.43-52
Scopus-Elsevier
cited By 5; International audience; Dipole polarizabilities (α), first (β) and second (γ) hyperpolarizabilities are obtained for small clusters of beryllium Ben (n=2,3,4) in a systematic study of basis set effects from CPHF calculations. In all ca
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d7a2b806b62556241a121c60024ce6f2
https://hal.archives-ouvertes.fr/hal-01598767
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