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The effect of confinement on the electronic energy and polarizability of a hydrogen molecular ion
(Wiley-Blackwell, 2016-04-05)
The electronic energy and the polarizability of a confined hydrogen molecular ion in the ground state and the first excited state, for cavities of different volumes, are calculated using the variational method. In the ...
Density functional studies of molecular polarizabilities. Part 2: Fulvene
(Facultad Experimental de Ciencias de la Universidad del Zulia, 2011)
CLOPPA analysis of the molecular polarizability and the energy of strong intramolecular hydrogen bonds: Resonance assisted?
(American Chemical Society, 2012-11)
The contributions from localized orbitals within the polarization propagator approach (CLOPPA) method is applied to investigate the influence of the π system on the polarizability of the intramolecular hydrogen bond of ...
CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2
(Elsevier Science, 2000-01)
A procedure based on formal annihilation of the diamagnetic contribution to the quantum mechanical electron current density, via a continuous transformation of its origin all over the molecular domain, CTOCD-DZ method, is ...
Quadrupole moments, dipole quadrupole A and quadrupole C polarizabilities by means of perturbation theory
(1979)
Quadrupole moments, dipole quadrupole polarizability A, and quadrupole polarizability C values have been obtained for a set of organic molecules, in both the ground and first singlet excited states, by means of ...
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 ...
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 ...
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
(AMERICAN CHEMICAL SOCIETY, 1999)