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Motivated by the huge need for data for non-equilibrium plasma modeling, a theoretical investigation of dissociative electron attachment to the NO molecule is performed. The calculations presented here are based on the local-complex-potential approach, taking into account five NO− resonances. Three specific channels of the process are studied, including the production of excited nitrogen atoms N(2D) and of its anions N−. Interpretation of the existing experimental data and their comparison with our theoretical result are given. A full set of ro-vibrationally-resolved cross sections and the corresponding rate coefficients are reported. In particular, a relatively large cross sections for N− ion formation at low energy of the incident electron and for vibrationally excited NO target are predicted. Finally, molecular rotation effects are discussed. [ABSTRACT FROM AUTHOR]

We present benchmark integrated and differential cross-sections for electron collisions with H2 using two different theoretical approaches, namely, the R-matrix and molecular convergent close-coupling. This is similar to comparative studies conducted on electron–atom collisions for H, He and Mg. Electron impact excitation to the , , , c3Πu, , C1Πu, , , and d3Πu excited electronic states are considered. Calculations are presented in both the fixed nuclei and adiabatic nuclei approximations, where the latter is shown only for the state. Good agreement is found for all transitions presented. Where available, we compare with existing experimental and recommended data. [ABSTRACT FROM AUTHOR]

The convergence of undamped, inverse power series asymptotic van der Waals expansions for the hydrogen molecule is tested. The role of this kind of expansion in the description of global potential energy surfaces for strongly bound molecules is discussed. The single-bond breaking dissociation channel of the water molecule is shown to display the same behaviour. It is suggested that such expansions do not provide a good starting point for this problem as they only become reliable when the interaction energy is very small. [ABSTRACT FROM AUTHOR]

We present the latest developments of the R-matrix method as applied to electron-molecule collisions. A variety of calculations for H2O are presented including the study of rotational excitation and preliminary data for dissociative electron attachment. Results for the application of the recently developed molecular R-matrix with pseudostates (MRMPS) method to neutral and cationic targets are also included. This method is currently being applied to the study of collisions with anionic targets. [ABSTRACT FROM AUTHOR]

Relative equilibria of molecules are classical trajectories corresponding to steady rotations about stationary axes during which the shape of the molecule does not change. They can be used to explain and predict features of quantum spectra at high values of the total angular momentum J in much the same way that absolute equilibria are used at low J. This paper gives a classification of the symmetry types of relative equilibria of AB[sub 2] molecules and computes the relative equilibria bifurcation diagrams and normal mode frequencies for D[sub 2] H[sup +] and H[sub 2] D[sup +] . These are then fed into a harmonic quantization procedure to produce a number of predictions concerning the structures of energy level clusters and their rearrangements as J increases. In particular the formation of doublet pairs is predicted for H[sub 2] D[sup +] from J 26. [ABSTRACT FROM AUTHOR]