The potential energy surface of the rearrangement of 3-vinylmethylenecyclobutane to 4-methylenecyclohexene has been studied computationally using density functional theory (B3LYP) and complete active space ab initio methods (CASSCF and CASPT2). The parent reaction is nonconcerted and occurs through several parallel diradical pathways. Transition structures and diradical intermediates are highly...

In this report, using the ab initio method of stability and electron-orbital properties of the complex (2,66-diaminopyridinium bis (4-hydroxy-pyridine-2, 6-dicarboxylate) dihydrate chromate III) with a change of ligand at position 17 It has been studied with ligands such as F, Cl, Br,,, and. The results indicate changes in energy levels, bipolar moments, and sustainability rates due to these ch...

Low-energy nuclear theory has entered an era of ab initio nuclear structure and reaction calculations based on QCD. One of the most promising paths from QCD to nuclear observables employs Hamiltonians constructed within chiral effective field theory as starting point for precise ab initio studies. However, the full inclusion of chiral twoplus three-nucleon (NN+3N) interactions in exact and appr...

Potential energy surfaces of the A1 and B1 states for XH2 molecules ~X5C, Si, Ge, Sn, Pb! are investigated with ab initio full valence multiconfigurational self-consistent field wave functions, using effective core potentials. Spin–orbit coupling is also calculated to construct relativistic potential energy surfaces. The relativistic potential energy surfaces are compared with the adiabatic non...

published in Adounce ACS Absrrucrs, October 1, 1993. 0022-3654/93/2097-9924$04.00/0 0' 245 255 265 275 Wavelengthhm Figure 1. HONO2 absorption cross sections between 230 and 280 nm (ref 2). fragment. They infer that the NO2 fragment has about 21 000 cm-1 of internal energy after single photon dissociation but only 19 500 cm-l after VMP from the scalar properties of the OH LIF measurements. They...