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New, accurate equations of state for fluids of chain molecules are derived as generalizations of the well‐known Flory and Flory–Huggins lattice theories to continuous space. Comparison with the results of new Monte Carlo simulations of athermal chains (freely jointed hard disks and spheres),...
The Barker–Henderson perturbation theory for free energy is investigated for one‐dimensional triangle‐ and square‐well potentials. It is found that the first‐order term is equal to that obtained from an expansion of the exact result and that while the macroscopic compressibility...
A new representation of the potential energy surface (PES) for diatomic molecule–solid surface interactions is presented. It is based upon a delocalized effective medium form (i.e., homogeneous gas analogy) plus empirical two‐body terms and is transferable from face to face of a crystal. We...
It is shown that the effects of ‘‘pure dephasing’’ in vibronic absorption and resonance Raman scattering may be simply derived by beginning with the Fermi Golden Rule. The medium introduces electronic dephasing by modulating the electronic energy gap of the molecule. In both absorption...
We combine Gaussian wave packets and the coupled channel method to develop a theory of H 2 diffraction and rotational excitation by collision with surfaces. This improves our previous work on H 2 diffraction since it eliminates the mean trajectory approximation; it also extends Heller’s work to...
The formation of a gel‐like sediment by a process of irreversible single‐particle accretion has been simulated in three dimensions by the computational technique of Brownian dynamics. The model incorporates hydrodynamic interactions between spherical particles at the level of the...
Two‐dimensional sample‐spinning NMR techniques for separately obtaining heteronuclear dipolar powder patterns of chemically distinct nuclei are proposed, which involve switching the spinning axis on and off the magic angle. Procedures for the computation of dipolar spectra obtained by this...
A study is made of the feasibility of predicting the dynamical properties of liquid and solid hydrocarbons by means of molecular dynamics simulations using an empirical force field CFF developed for an entire family of alkanes. Results for mean square displacements and velocity autocorrelation...
A tunable infrared diode laser was used to study the nascent rotationa distribution of CO 2 molecules produced directly in the 00 0 1 excited state as a result of collisions with hot hydrogen atoms formed in the UV photolysis of H 2 S.(AIP)
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