1,720,967 research outputs found
Common features of various mechanisms of electron transfer across a 4,4′-bipyridine bridge: a theoretical evaluation of resonance structures of the transition state
No full text
Through bond interaction of two radical centers: Analysis of the spin polarization and related mechanisms in linear π diradicals
No full text
Perturbational Self-Consistent Orbitals for Open-Shell Systems. An Applicatlon to Xylylenes
Full text linkAn extension of the Lefebvre-Daudey method of building self-
consistent localized MO's for closed-shell systems by use of the
perturbation theory is given for open-shell systems. By avoiding
the eigenvalue problem, and then the diagonalization process, a
convenient set of SCF MO's is build so that the results of the
Configuration Interaction calculations can be qualitatively understood
from a chemical point of view. An application to the orthometa-
and para-xylylenes is given
An efficient calculation of the weights of non-orthogonal determinantal functions from the decomposition of MO wavefunctions
No full text
- …
