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Analytic formulas obtained earlier for the probability of H‐atom transfer between two heavy particles in the threshold region are extended to higher energies and to systems with lower barrier potentials. The calculated reaction probability vs energy curve is in good agreement with numerical...
An extension of the algorithm of Stein and Rabinovitch for exact counting of the densities and sums of vibrational states of polyatomic molecules is described. The new algorithm permits the same sort of efficient computation of exact counts by symmetry species. Several examples for molecules...
The optimization of a basis set for H 2 O is presented via the test and improvement of two standard and two adapted to H 2 O basis sets. The valence+polarization part is optimized at the SCF level; then, a new method for determining Rydberg orbital exponents is presented at the SCF+CI level. The...
The V‐T, R relaxation of HF( v =1) by HF is studied by infrared pulse‐probe transient absorption measurements using a tunable F ‐center laser. It is found that a substantial fraction of the relaxation occurs through the high‐lying rotational levels of v =0. The results indicate that the...
We introduce a correlated variational wave function of the Jastrow type that is able to represent the ground state of solid CH 4 through the orientational order–disorder transition. To describe the local orientation in a weakly ordered phase a new kind of pocket state is introduced, that is...
The sequence of phases exhibited for a two‐dimensional lattice model with two coupled degrees of freedom has been obtained by Monte Carlo simulation. For a certain range of the parameter space of the model, modulated spatial correlations exist. Within this region, spatially modulated structures...
Chemical shift scaling experiments which reduce the number and intensity of sidebands in high field magic angle sample spinning (MASS) spectra are described. They rely on the fact that the scaling pulse sequence reduces the effective size of the shift anisotropy, so that moderate speed spinning...
A b i n i t i o molecular orbital calculations including correlation energy have been carried out on the interaction of a single H 2 O molecule with N 2 . The potential energy surface for H 2 O:N 2 is found to have a minimum corresponding to a HOH ⋅⋅⋅ N 2 structure with a weak (<2 kcal mol...
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