Analytic potential energy surfaces (PESs) and state couplings of the ground and two lowest singlet excited states of thioanisole (C6H5SCH3) are constructed in a diabatic representation based on electronic structure calculations including dynamic correlation. They cover all 42 internal degrees of freedom and a wide range of geometries including the Franck-Condon region and the reaction valley al...

The search for the Higgs boson is one of the primary objectives of present and future colliders. Once the Higgs boson has been discovered, it will be important to measure its couplings to fermions and to gauge bosons. These couplings are completely determined in the Standard Model and the process ee ! tth provides a direct mechanism for measuring the tth Yukawa coupling. Since this coupling can...

The addition of aryl groups to unactivated olefins represents a direct approach to C!C bond construction. Pd-catalyzed coupling of aryl halides with alkenes, the Heck reaction, offers a viable approach to arylation. However, terminal unactivated olefins often display low reactivity in Heck reactions and can yield mixtures of styrenes and allyl arenes owing to poor regiocontrol in the b-hydride ...

Franzreb and Williams at Arizona State University detected recently the MgO(2+) molecular species in the gas phase. Here we report a very detailed theoretical investigation of the low-lying electronic states of this dication including their potentials, spin-orbit, rotational and radial couplings. Our results show that the potential energy curves of the dicationic electronic states have deep pot...

The regiocontrolled preparation of triarylisothiazoles is presented. 3-Halo-5-phenylisothiazole-4-carbonitriles, 1 (hal=Cl) and 18 (hal=I), are converted into the corresponding 4-bromo derivatives 5 (3-hal=Cl) and 24 (3-hal=I) via a Hunsdiecker strategy while the 4-iodo analogues 7 (3-hal=Cl) and 22 (3-hal=I) are prepared via a Hoffmann and Sandmeyer strategy. Regioselective Suzuki, Stille and ...

Intermolecular electronic coupling dictates the optical properties of molecular aggregate systems. Of particular interest are photosynthetic pigment-protein complexes that absorb sunlight then efficiently direct energy toward the photosynthetic reaction center. Two-dimensional (2D) ultrafast spectroscopy has been used widely in the infrared (IR) and increasingly in the visible to probe excitoni...

We develop a TAP mean eld approach to models with quadratic interactions which does not assume a speciic randomness of the couplings but rather adapts to the concrete data. The method is based on an extra set of mean eld equations for the Onsager correction term to the naive mean eld result. We present applications for the Hoppeld model and for a Bayesian classiier. 1.1 Introduction Mean eld (M...