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Résumé
Two molecular properties, the nuclear electromagnetic hypershielding (ψ γ,αΒ ′) and the gradient of the electric dipole-magnetic dipole polarizability (∇ γ G ′), have been calculated using the time-dependent Hartree-Fock method. Provided the Hellmann-Feynman theorem is satisfied, these quantities are equivalent and are related through the ∇Iγ G αΒ ′ =e ZI ψ γ,αΒ ′I relation, where ZI is the atomic number of atom I and e the magnitude of the electron charge. In such a case, the determination of the nuclear electromagnetic hypershielding presents the computational advantage over the evaluation of the gradient of G αΒ ′ of requiring only the knowledge of nine mixed second-order derivatives of the density matrix with respect to both electric and magnetic fields (Dα,Β (-ω,ω)) instead of the 3N (N is the number of atoms) derivatives of the density matrix with respect to the Cartesian coordinates (D ). It is shown here for the H O molecule that very large basis sets such as the aug-cc-pVQZ or the R12 basis are required to satisfy the Hellmann-Feynman theorem. These basis set requirements have been substantiated by considering the corresponding rototranslational sum rules. The origin dependence of the rototranslational sum rules for the gradient of G αΒ ′ has then been theoretically described and verified for the H O molecule.
langue originale | Anglais |
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Pages (de - à) | 244107 |
Nombre de pages | 10 |
journal | The journal of chemical physics |
Volume | 128 |
Numéro de publication | 24 |
Les DOIs | |
Etat de la publication | Publié - 1 janv. 2008 |
Empreinte digitale
Examiner les sujets de recherche de « Rototranslational sum rules for electromagnetic hypershielding at the nuclei and related atomic Cartesian derivatives of the optical rotatory power ». Ensemble, ils forment une empreinte digitale unique.Projets
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Développement du Centre ISCF
Champagne, B., VIGNERON, J., Derycke, I., FRIPIAT, J., Lambin, P., Schievekamp, I., Vercauteren, D., Wautelet, F. & Wouters, J.
1/01/95 → 31/12/12
Projet: Recherche
Équipement
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Plateforme Technologique Calcul Intensif
Benoît Champagne (!!Manager)
Plateforme technologique Calcul intensifEquipement/installations: Plateforme technolgique
Thèses de l'étudiant
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Elaboration of quantum chemistry methods for predicting and interpreting vibrational Raman optical activity: applications to helical structures
Auteur: Liégeois, V., 19 juin 2008Superviseur: Thiry, P. (Jury), Verbiest, T. (Personne externe) (Jury), Hug, W. (Personne externe) (Jury), Ruud, K. (Personne externe) (Jury), Su, B. L. (Jury) & Champagne, B. (Promoteur)
Student thesis: Doc types › Docteur en Sciences