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The torsional stability around a single bond analyzed by extended Huckel orbital forces
(CHINESE CHEM SOC, 2003)
A simple pencil and paper method to calculate the forces acting on individual atoms in a molecule, due to the electrons in the different populated molecular orbitals, has been developed within the Extended Huckel formalism. ...
EXTENDED HÜCKEL ORBITAL FORCES
(Sociedad Chilena de Química, 2003)
Excited states for hydrogen ion molecule confined by a prolate spheroidal boxes: variational approach
(2020-08-01)
The energy eigenvalues for confined H2+ molecule are computed by using the variational method. The approach proposed here uses a trial molecular function for the ground state composed of a linear combination of atomic ...
Agregados moleculares de pre-nucleación en la atmósfera
(2020)
Los mecanismos de formación de partículas atmosféricas desde la fase gaseosa todavía no han sido descriptos de forma satisfactoria. Dado el tamaño mínimo que los distingue y la consecuente inaccesibilidad experimental, los ...
Studies of urea geometry by means of ab initio methods and computer simulations of liquids.
(Soc Brasileira QuimicaSao PauloBrasil, 2002)
Analysis of canonical molecular orbitals to identify fermi contact coupling pathways. 1. Through-space transmission by overlap of 31P lone Pairs
(American Chemical Society, 2010-02)
In this work, a new approach to studying coupling pathways for the Fermi contact term of NMR spin-spin coupling constants (SSCCs) is presented. It is based on the known form of propagating the Fermi hole through a canonical ...