POLYRATE is a computer program for the calculation of chemical reaction rates of polyatomic
species (and also atoms and diatoms as special cases). Version 1.1 was submitted to the …

We consider three aspects of potential energy surface representations for dynamics calculations
on polyatomic systems, with special emphasis on generalized transition state theory …

A detailed study of methods for generating the minimum energy path of a chemical reaction
using ab initio electronic structure calculations is presented; the convergence with respect to …

The last few years have seen an explosive growthof interest in detailed studies of polyatomic
reaction dynamics. Improved experimental techniques, more powerful semiclassical …

Recent advances in electronic structure theory allow the direct computation of gradients,
and sometimes higher derivatives, of potential energy surfaces with only a small increase in …

We present a sequence of three successively improved new semiempirical potential energy
surfaces for the reaction CH3+ Hz--+ CH4+ H. The semiempirical calibration is based on ab …

We present a computer program for calculating rate constants of gas-phase chemical
reactions involving one or two reactants with a total of three to ten atoms. The program accepts …

POLYRATE is a computer program for the calculation of chemical reaction rates of polyatomic
species (and also atoms and diatoms as special cases). Version 1.1 was submitted to the …

A new potential energy surface is presented for the reaction F+ H2-. HF+ H. The regions of
the surface corresponding to collinear and bent geometries in the FHH and HFH barrier …

We have carried out ab initio calculations using second‐ and fourth‐order Mo/ller–Plesset
perturbation theory, scaled electron correlation, and several basis sets for the reaction Cl+CH …