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The intramolecular conversion of monothioformic acid: An ab initio study
(1987)
A complete description of the rotational isomerism of monothioformic acid is presented. Ab initio results concerning the barrier heights and the energy difference between the stable isomers are in good agreement with the ...
Comparison of several expansions in the calculation of static electric dipole π polarizability of conjugated molecules by pertubation theory. The ground and the first excited singlet states
(1972)
Ground and excited singlet state dipole electric π polarizabilities of a set of conjugated molecules are calculated. Second order perturbation theory is used in the Epstein–Nesbet and Möller–Plesset versions. Hückel and ...
On the SCF theory of continuum solvent effects representation: Introduction of local dielectric effects
(Wiley, 1985)
The introduction of local dielectric effects within the SCF theory of continuum solvent effects representation is examined at a semiempirical level. The formalism is developed in the frame of the reaction field theory ...
Introduction of external field effects in the frontier molecular orbital theory of chemical reactivity
(1992)
External field effects are introduced in both charge and orbital control terms of Klopman–Salem formalism for the study of chemical reactivity in condensed phase. An analytical expression is derived for the change of the ...
A correlation‐energy functional from a correlation‐factor model
(1994)
In this work, a way to approximate the correlation energy functional starting from a model correlation factor is shown. The problem is addressed by using formally exact properties of the second‐order density matrix and ...
Quantum‐chemical study of the relation between electronic structure and pA2 in a series of 5‐substituted tryptamines
(1985)
We have analyzed the dependence of the serotonin receptor binding affinity on the electronic and steric reactivity indexes for a group of 5‐substituted tryptamines. The approaches employed are a new nonempirical Quantitative ...