The potential energy surface for the lowest singlet states for fluoroformaldehyde HFCO is calculated. The geometries of the reactant HFCO, the elimination products HF+CO and the...
Large scale ab initio LCAO–SCF calculations performed on ferrocene show that the Hartree–Fock model is unable to account for the experimentally observed metal to ring distance. ...
A recent experiment [Phys. Rev. Lett. 102, 073902 (2009)] has demonstrated that elliptically polarized high-order harmonic generation can be produced from linearly polarized dri...
A density-functional method for calculations on periodic systems (periodicity in one, two, or three dimensions) is presented in which all aspects of numerical precision are effi...
Abstract Atomic charges were obtained from ab initio molecular orbital calculations using a variety of procedures to compare them and assess their utility. Two procedures based ...
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