Now showing items 31-32 of 32
Simulations of the emission spectra of fac-tris(2-phenylpyridine) iridium and Duschinsky rotation effects using the Herman-Kluk semiclassical initial value representation method
(Georgia Institute of Technology, 2008-12-07)
The phosphorescent emission spectra of fac-tris(2-phenylpyridine) iridium [fac-Ir(ppy)₃] due to the lowest triplet T1 and T2 states are simulated using the harmonic oscillator approximation for the S0, T₁, and T₂potential ...
Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy
(Georgia Institute of Technology, 2008-03-28)
There has been much interest in cost-free improvements to second-order Moller-Plesset perturbation theory (MP2) via scaling the same- and opposite-spin components of the correlation energy (spin-component scaled MP2). By ...