The low-temperature rotational (de-) excitation of C3 (X 1 g ) by collisions with He ( S ) is studied using an ab initio potential energy surface (PES). This PES has been calculated using the singleand double-excitation coupledcluster approach with noniterative perturbational treatment of triple excitations [CCSD(T)] and the augmented correlation-consistent triplebasis set (aug-cc-pVTZ) with bo...

The crossed beams reaction of the phenyl radical (C6H5) with 1,2-butadiene (CH3HCCCH2) was studied under single collision at two collision energies. The crossed beams data were combined with electronic structure calculations on the C10H11 potential energy surface. The reaction was found to follow indirect scattering dynamics via an addition of the phenyl radical with its radical center to the s...

Ab initio calculations at the CCSD(T)/aug-cc-pVTZ level of theory were used to characterize the Ar-CH(3)OH intermolecular potential energy surface (PES). Potential energy curves were calculated for four different Ar + CH(3)OH orientations and used to derive an analytic function for the intermolecular PES. A sum of Ar-C, Ar-O, Ar-H(C), and Ar-H(O) two-body potentials gives an excellent fit to th...

There are at least two serious moduli problems in string cosmology. The first is the possibility that moduli dominate the energy density at the time of nucleosynthesis. The second is that they may not find their minima all together. After reviewing some previously proposed solutions to these problems, we propose another: all of the moduli but the dilaton sit at points of enhanced symmetry. The ...

Quail production is steadily gaining importance in developing countries like Uganda, particularly in urban and peri-urban areas. However, inappropriate feeding practices such as using the same feed classes across different growth stagesor beyond the recommended growth stageshave been reported among quail farmers. This study evaluated the nutritional properties of quail diets used in urban and p...

The unimolecular dissociation of the (v1,0,0) pure OH stretching states of hypochlorous acid ~HOCl! in the ground electronic state is investigated for v156 – 9. The dynamics calculations are performed on an accurate potential energy surface and employ filter diagonalization in connection with an imaginary absorbing potential. The dependence of the linewidth ~or dissociation rate! on the total a...

The weak absorption spectrum of dideuterated water, D2O, has been recorded by Intracavity Laser Absorption Spectroscopy (ICLAS) between 11400 and 11900 cm . This spectrum is dominated by the 3m1 + m2 + m3 and the m1 + m2 + 3m3 centered at 11500.25 and 11816.64 cm , respectively. A total of 530 energy levels belonging to eight vibrational states were determined. The rovibrational assignment proc...

Whereas the search for the degeneracy points which are better known as conical intersections (or ci-points) is usually carried out with a lot of devotion, the nonadiabatic coupling terms (NACTs) which together with the adiabatic potential energy surfaces appear in the nuclear Born-Oppenheimer-Schrodinger equation are ignored in most dynamical calculations. In the present article we consider two...

We prove the Jonson-Mahan theorem for the thermopower of the Falicov-Kimball model by solving explicitly for correlation functions in the large dimensional limit. We prove a similar result for the thermal conductivity. We separate the results for thermal transport into the pieces of the heat current that arise from the kinetic energy and those that arise from the potential energy. Our method of...

We study the geometric properties of the energy landscape of coarse-grained, off-lattice models of polymers by endowing the configuration space with a suitable metric, depending on the potential energy function, such that the dynamical trajectories are the geodesics of the metric. Using numerical simulations, we show that the fluctuations of the curvature clearly mark the folding transition, an...