The high resolution absorption spectrum of monodeuterated water, HDO, has been recorded by Intracavity Laser Absorption Spectroscopy (ICLAS) in the 12145–13160 cm 1 region. The achieved sensitivity (noise equivalent absorption on the order of amin 10 9 cm ) allowed detecting transitions with line strengths as weak as 10 27 cm/molecule which is about 50 times lower than the weakest line intensit...

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...

This paper is concerned with the geometrical shape, wetting length, and contact angle of a microdroplet on a fiber by using the method free energy variation. The governing equation and relevant boundary conditions of the microdroplet were re-derived based on the free energy variation of the droplet/fiber system. The geometrical shape of the droplet was determined as the combination of Legendre’...

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...

In the present study, multiscale nanosilica/E-glass/epoxy anisogrid composite panels were investigated for flexural properties as a function of nanosilica loading in the matrix (0, 1, 3 and 5 wt.%). The surface of the silica nanoparticles was firstly modified with 3-glycidoxypropyltrimethoxysilane (3-GPTS). The fourier transform infrared (FTIR) spectroscopy revealed that the organic functional ...

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...

Tight-binding molecular dynamics simulations of the adsorption of O2/Pt(111) have been performed based on an ab initio potential energy surface. We demonstrate that, contrary to common belief, in this system the whole adsorption probability as a function of the kinetic energy can be understood in terms of trapping into chemisorbed molecular precursor states. This provides a novel unified pictur...

A space warping method, facilitating the modeling of large-scale conformational changes in mesoscopic systems, is presented. The method uses a set of "global (or collective) coordinates" that capture overall behavior, in conjunction with the set of atomic coordinates. Application of the space warping method to energy minimization is discussed. Several simulations where the method is used to det...