A time-dependent wave packet method has been employed to calculate the state-to-state reaction probability for the H1H2O~0,0,0!→H2~v1 , j1!1OH~v2 , j2! reaction for J50 and initial nonrotating H2O on the modified Schatz–Elgersman potential energy surface in full six dimensions ~6D!. Starting from a wave packet for an atom–triatom asymptotic state in atom–triatom Jacobi coordinates, we transfer ...

A time-dependent wave packet method has been developed to study atom–triatom ABC1D→AB1CD reactions in full six dimensions ~6D!. The approach employs a body-fixed coupled angular momentum basis for three angular coordinates, and three 1D bases for three radial coordinates. It permits the calculation of diatom AB vibrational state resolved total reaction probability for an initial rovibrational s...

A theory of the competition between fusion and quasi-fission in a heavy fusing system is proposed, which is based on a master equation and the two-center shell model. Fusion and quasi-fission arise from a diffusion process in an ensemble of nuclear shapes evolving towards the thermal equilibrium. The master equation describes the diffusion of the nuclear shapes due to quantum and thermal fluctu...

in this work, the (100) surface of au and pts face centered cubic lattice, has been simulated in monte-carlo method, using a 486-dx2 computer. the potential equation that was used for the interaction among atoms in the metal surfaces is called sutton and chen potential. this potential is introduced for the interaction of floating nuclei in the electron sea, and attractive term is a many body po...

A tight-binding total-energy (TBTE) method has been developed to interpolate between firstprinciples results describing the dissociation of molecules at surfaces. The TBTE scheme requires only a relatively small number of ab initio energies as input and gives a reliable global representation of the ab initio potential energy surface to within 0.1 eV accuracy compared to the ab initio results. T...

Dissociation and doubly differential cross sections are calculated for N1N2 at near-threshold collision energies using a semiclassical wave packet method in which the vibrational motion of the molecule is treated quantum mechanically and the rotational and translational motions are treated classically. A three-bodied London–Eyring–Polanyi–Sato potential energy surface is used and results compar...

New nine-dimensional (9D), ab initio electric dipole moment surfaces (DMSs) of methane in its ground electronic state are presented. The DMSs are computed using an explicitly correlated coupled cluster CCSD(T)-F12 method in conjunction with an F12-optimized correlation consistent basis set of the TZfamily. A symmetrized molecular bond representation is used to parameterise these 9D DMSs in term...

The 351 nm photoelectron spectra of OH~N2O!n , n51 – 5, are reported. Each spectrum is composed of a single broad feature that shifts toward higher electron binding energy as the number of solvent molecules increases. Analysis of OH~N2O! spectra at ion temperatures of 200 and 300 K shows that there is significant intensity in the 00 0 transition, and that transitions to the dissociative region ...

The vibronic coupling between P and R electronic states of a linear molecule is considered with the inclusion of the spin–orbit coupling of the P electronic state, employing the microscopic (Breit–Pauli) spin–orbit coupling operator in the single-electron approximation. The 6 · 6 Hamiltonian matrix in a diabatic spin-electronic basis is derived by an expansion of the molecular Hamiltonian in po...