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• W2011043918 abstract "A recently proposed numerical algorithm by Friedman and Wright for quasi- and random-Monte Carlo integration has been used to compute accurately the sum of states for some anharmonic non-separable molecular potentials. For O3 the results are used to calculate the RRKM unimolecular rate constants for dissociation, and good agreement is found with values obtained from classical trajectories. Earlier disagreement between these values can be attributed to errors arising from the harmonic approximation. The sum of vibration-rotation states has been calculated for realistic potentials Of O3 and H2CO. The random-Monte Carlo method is found more suitable for evaluating the multidimensional integrals. Comparison with the harmonic oscillator-rigid rotor model shows that this model overestimates the sum at low energies but, for these examples, there is quite good agreement for energies close to the dissociation limit." @default.
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• W2011043918 date "1982-06-01" @default.
• W2011043918 modified "2023-09-23" @default.
• W2011043918 title "Monte Carlo calculations of classical density of states for non-separable polyatomic potential energy surfaces" @default.
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• W2011043918 doi "https://doi.org/10.1016/0301-0104(82)85085-4" @default.
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