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 ...

Transitions from normal-mode to local-mode states in the two bending oscillations of acetylene observed in spectroscopic studies, as well as the existence of localized vibrational states in vinylidene above the isomerization barrier to acetylene, are examined by constructing continuation/ bifurcation diagrams of periodic orbits on a global potential-energy surface. The principal families of per...

The potential energy surfaces of stacked structures consisting of adenine (A) and 2-aminopurine (2AP) have been investigated in the gas phase. Both faceto-back (the double-ring system of one base exactly on top of that of the other one) and face-to-face (one base flipped by 180 ) A/A, 2AP/2AP and A/2AP stacks were considered. Minima and transition states were optimised at the counterpoise-corre...

The product rotational alignment 〈P2(Ĵ′‚k̂)〉 ) -0.35 ( 0.04, -0.15 ( 0.02 for CaCl(B), CaCl(A) are obtained from Ca + NOCl chemiluminescent reactions, respectively. The experiments are carried out under single collision conditions in a beam-gas apparatus. Quasi-classical trajectory (QCT) calculations for Ca + NOCl reaction have been carried out. The calculated results agree well with the experim...

The isotope effect in the scattering of methane is studied by wavepacket simulations of oriented CH4 and CD4 molecules from a flat surface including all nine internal vibrations. At a translational energy up to 96 kJ/mol we find that the scattering is still predominantly elastic, but less so for CD4. Energy distribution analysis of the kinetic energy per mode and the potential energy surface te...

We calculate the potential energy surface, the low-frequency vibrational modes, and the electronic structure of a ~5,5!@~10,10! double-wall carbon nanotube. We find that the weak interwall interaction and changing symmetry cause four pseudogaps to open and close periodically near the Fermi level during the soft librational motion at n&30 cm. This electron-libration coupling, absent in solids co...

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...

Using the ab initio potential of Shin ef al. (to be published), we have calculated the bound states and infrared absorption spectrum of the van der Waals complex Ar.+CO. The results show that Ar.*CO cannot be treated as a quasirigid rotor, nor as a molecule with a free internal rotor. In particular, a transition to the first excited van der Waals bending level is predicted to be present in the ...

Recent progress in state-resolved kinetic models of thermal relaxation and dissociation of oxygen based on highfidelity transition rate coefficients is presented. Specifically, three types of collisions encountered in high-temperature flows are discussed: O2–O, O2–N, and O2–N2. For these molecular systems, the thermal relaxation times and dissociation rate coefficients, obtained from extensive ...

In this paper we report slice imaging polarization experiments on the state-to-state photodissociation at 42 594 cm 1 of spatially oriented OCS(v2 = 1|JlM = 111) CO(J) + S(D2). Slice images were measured of the three-dimensional recoil distribution of the S(D2) photofragment for different polarization geometries of the photolysis and probe laser. The high resolution slice images show well separ...