Novel low-energy structures are found on the potential energy surfaces of the neutral, cationic and anionic gold clusters Au5≤n≤8(Z = 0,±1) and on the neutral potential energy surface of Au9. These structures provide new insights on the 2D ⇒ 3D transition in small neutral and charged gold clusters. It is demonstrated that the size threshold for the 2D 3D coexistence is lower for cationic than n...

Aims. Using a newly determined 5D potential energy surface for H2–H2O we provide an extended and revised set of rate coefficients for de-excitation of the lowest 10 paraand 10 orthorotational levels of H2O by collisions with para-( j = 0) and ortho-H2( j = 1), for kinetic temperatures from 5 K to 20 K. Methods. Our close coupling scattering calculations involve a slightly improved set of couple...

In this paper we report some investigations on the problem of controlling isomerization for small polyatomic non–rigid molecules, using the LiNC/LiCN system as an example. Two methods of control in the classical ensemble of LiNC/LiCN system are described and analyzed by performing computer simulations for the corresponding canonical ensemble. The first method is based on controlling the total e...

Cell-surface display is the expression of peptides and proteins on the surface of living cells by fusing them tofunctional components of cells which are exposed to the environment of cells. This strategy can be carriedout using different surface proteins of cells as anchoring motifs and different proteins from different sourcesas a passenger protein. It is a promising strategy...

A new, global analytical potential energy surface is constructed for the X A8 electronic ground state of HOCl that accurately includes the HClO isomer. The potential is obtained by using accurate ab initio data from a previously published surface @Skokov et al., J. Chem. Phys. 109, 2662 ~1998!#, as well as a significant number of new data for the HClO region of the surface at the same multirefe...

A general method for computing kinetic isotope effects is described. The method uses the quantum-instanton approximation and is based on the thermodynamic integration with respect to the mass of the isotopes and on the path-integral Monte-Carlo evaluation of relevant thermodynamic quantities. The central ingredients of the method are the Monte-Carlo estimators for the logarithmic derivatives of...

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...

Six different methods for walking from a minimum on a potential energy surface to a transition structure are tested on the Lennard-Jones surface for a cluster of eight argon atoms. The six methods consist of two Newton–Raphson-type algorithms using augmented Hessians, two methods for following gradient extremals, one following the intrinsic reaction coordinate on the image potential, and a cons...

Quasi-saddles or inherent saddles of the potential energy surface, U , of a liquid are defined as configurations which correspond to absolute minima of the pseudo-potential surface, W = |∇U |, as identified by a multi-dimensional minimisation procedure. The sensitivity of statistical properties of inherent saddles to the convergence criteria of the minimisation procedure is investigated using, ...