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• W2094741303 abstract "Means are presented for using stationary points in two ways. One, for well-understood potentials, elucidates relations between the form of the surface and the dynamics that it supports, including the determination of the effective molecular symmetry group. The other, for potentials of uncertain quality, provides a test for unphysical characteristics and suggests how the surface might be improved if it is found to be unsatisfactory in some respect. Our approach involves comparison of transition state calculations using the slowest slide and Cerjan–Miller algorithms for two example systems: the Lennard-Jones Ar7 cluster and the Handy–Carter many-body-expansion potential for the ground state of formaldehyde." @default.
• W2094741303 created "2016-06-24" @default.
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• W2094741303 date "1990-04-01" @default.
• W2094741303 modified "2023-09-23" @default.
• W2094741303 title "Exploring potential energy surfaces with transition state calculations" @default.
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• W2094741303 doi "https://doi.org/10.1063/1.457790" @default.
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