Extensive calculations for the vibrational band origins of D2H þ up to dissociation are presented. Due to the high density of vibrational states near dissociation, huge basis sets needed to be used as well as massively parallel computers. We have found 1209 A1 and 1078 B1 bound states, some of which display long-range features, which are analysed in detail. The calculations were performed withi...

intermolecular potential energy surface (ips) for protein — protein has been examined using rhf, dft-b3lypand mp2 levels of theory with 6-31g, 6-31g* basis sets. a number of basis sets were used in order to evaluatethe basis set effects, at all three levels of theory, basis sets has significant effects on the calculated potentialenergy curves (including position, depth and width of the potentia...

We have modeled the dissociation of Sin neutrals and cations in the n # 26 range. The fragmentation pathways up to n ­ 26 and dissociation energies up to n ­ 20 have been calculated assuming a statistical decomposition process. The results for the cations are in good agreement with the measurements. This indicates that our search of configuration space for the silicon clusters in this size rang...

Fully converged state-to-state integral cross sections are reported for rhe reaction H + H2(uI =I, =0)4H, (z+= I, jz= 1 and 3) +H overa wde range ofenergy. The calculations include up to 19 partial waves (i.e. total angular momentum quantum numbers J=O, 1, _.., 18), which yield converged I+= I cross sections for total energies from threshold (~0.9 eV) up to z 1.4 eV. Phc calculated cross sectlo...

The extent to which vibrational energy transfer dynamics can impact reaction outcomes beyond the gas phase remains an active research question. Molecular dynamics (MD) simulations are the method of choice for investigating such questions; however, they can be extremely expensive, and therefore it is worth developing cheaper models that are capable of furnishing reasonable results. This paper ha...

Several intermediates for the CH(3)SH + OH(*) --> CH(3)S(*) + H(2)O reaction were identified using MP2(full) 6-311+g(2df,p) ab initio calculations. An adduct, CH(3)S(H)OH(*), I, with electronic energy 13.63 kJ mol(-1) lower than the reactants, and a transition state, II(double dagger), located 5.14 kJ mol(-1) above I, are identified as the entrance channel for an addition-elimination reaction m...

Cross sections for the rotational (de)excitation of CO by ground state para-and ortho-H 2 are obtained using quantum scattering calculations for collision energies between 1 and 520 cm −1. A new CO−H 2 potential energy surface is employed and its quality is assessed by comparison with explicitly correlated CCSD(T)-R12 calculations. Rate constants for rotational levels of CO up to 5 and temperat...

The rate coefficient of the reaction NHsX 3S−d+Ds2Sd→ k1 products s1d is determined in a quasistatic laser-flash photolysis, laser-induced fluorescence system at low pressures. The NHsXd radicals are produced by quenching of NHsa Dd sobtained in the photolysis of HN3d with Xe and the D atoms are generated in a D2/He microwave discharge. The NHsXd concentration profile is measured in the presenc...