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Density Functional Study of LinHm Clusters. Electric Dipole Polarizabilities
(1999)
The dipole polarizability of a series of clusters of the type LinHm has been calculated using density functional methods. The study of the trends in the mean polarizability and the anisotropy are explained in terms of the ...
Molecular electronic excitations and the minimum polarizability principle
(American Chemical Society, 2000)
The validity of the minimum polarizability principle upon electronic excitation is studied as a companion principle of that obtained by Chattaraj and Poddar in the case of the maximum hardness principle. Twelve diatomic ...
Validity of the minimum polarizability principle in molecular vibrations and internal rotations: An ab initio SCF study
(AMER CHEMICAL SOC, 1999)
Molecular vibrations in ammonia (NH3) and hydrogen sulfide (H2S), and internal rotations in hydrogen peroxide (HOOH), hydrogen thioperoxide (HSOH), hydrogen persulfide (HSSH), and ethylene (C2H4) are studied using ab initio ...
Shielding polarizabilities via continuous transformation of the origin of the current density in the set of small molecules: H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC
(American Institute of Physics, 2000-04)
A procedure, based on a continuous transformation of the origin of the (quantum mechanical) current density that sets the diamagnetic contribution to zero (CTOCD-DZ) all over the molecular domain, is applied to determine ...
Ground-state energy for confined H2: a variational approach
(2018-05-01)
Ground-state energies for confined H2 molecule are computed using the variational method. The approach proposed here uses a molecular wave function of the valence bond type, written as the sum of the covalent term and the ...
A THEORETICAL ANALYSIS OF THE KOHN-SHAM AND HARTREE-FOCK ORBITALS AND THEIR USE IN THE DETERMINATION OF ELECTRONIC PROPERTIES
(Sociedad Chilena de Química, 2003)
Validity of the minimum polarizability principle in molecular vibrations and internal rotations: An ab initio SCF study
(American Chemical Society, 1999)
Molecular vibrations in ammonia (NH3) and hydrogen sulfide (H2S), and internal rotations in hydrogen peroxide (HOOH), hydrogen thioperoxide (HSOH), hydrogen persulfide (HSSH), and ethylene (C2H4) are studied using ab initio ...