Excited state energetics of aniline-rare-gas van der Waals complexes

New combining rules for rare gas van der waals parameters

New combining rules are proposed for the well depth, E , and interaction distance, a, describing nonbonded interatomic forces for rare gas pair interactions. Concepts underlying current combining rules applied in simulations of macromolecular and polymer systems are shown to be incompatible with experimental data on the rare gases. The current combining rules are compared with the new results u...

Generalized van der Waals equation of state*

The quantitative thermodynamic effect of adding a weak, long-range attraction to inverse-power repUlsive potentials is studied. The resulting phase diagrams exhibit two fluid phases and a solid phase. a critical point, a triple point, and, for sufficiently soft repulsions, an additional solid phase with an additional triple point. The effects of attractions other than van der Waals' are studied...

Excited state energetics of anil ine - rare - gas

Adiabatic diffusion Monte Carlo approaches for studies of ground and excited state properties of van der Waals complexes

Several adiabatic extensions to the diffusion Monte Carlo approach are presented. In the first, an adiabatic form of the finite field method is developed for the systematic evaluation of expectation values. In addition, an adiabatic flexible node method for calculating excited states is described. The above methods are applied to NeSH and Ar2HCl where comparisons to results of variational calcu...

Optimization of ground- and excited-state wave functions and van der Waals clusters.

A quantum Monte Carlo method is introduced to optimize excited-state trial wave functions. The method is applied in a correlation function Monte Carlo calculation to compute ground- and excited-state energies of bosonic van der Waals clusters of up to seven particles. The calculations are performed using trial wave functions with general three-body correlations.