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Determination of energies and electronic densities of functional groups according to partitionings in the physical space
(American Chemical Society, 2008-10)
This work formulates our previously reported partitionings of the first-order reduced density matrix and the molecular electronic energy using for both quantities an identical mathematical framework. The procedure provides ...
QED effects on individual atomic orbital energies
(American Institute of Physics, 2018-04)
Several issues, concerning QED corrections, that are important in precise atomic calculations are presented. The leading QED corrections, self-energy and vacuum polarization, to the orbital energy for selected atoms with ...
On the transferability of atomic contributions to the optical rotatory power of hydrogen peroxide, methyl hydroperoxide and dimethyl peroxide
(Taylor & Francis, 2014-09)
The chirality of molecules expresses itself, for example, in the fact that a solution of a chiral molecule rotates the plane of linear polarised light. The underlying molecular property is the optical rotatory power (ORP) ...
COORDINATION OF ORGANOMETALLIC FRAGMENTS TO POLYPHOSPHAZENES CONTAINING SIDE GROUPS WITH DONOR ATOMS
(NOVA SCIENCE PUBLISHERS, 2006)
The SO 4,1 group and the hydrogen atom
(1966-12-01)
A charge-charge flux-dipole flux decomposition of the dipole moment derivatives and infrared intensities of the AB(3) (A = N, P; B = H, F) molecules
(Elsevier Science BvAmsterdamHolanda, 2005)