Reaction channels of the potential energy surface: application of Newton trajectories
نویسندگان
چکیده
The reaction path is an important concept of theoretical chemistry. We employ the definition of the Newton trajectory (NT). An NT follows a curve where the gradient is always a pointer to a fixed direction. Usually, a whole family of NTs connects two adjacent stationary points of an index difference of one. We will name such a family a reaction channel. The border between two reaction channels is formed by singular NTs which cross valley-ridge inflection (VRI) points. Examples are given with the Müller–Brown potential, and the potential energy surfaces of water and formaldehyde. q 2004 Elsevier B.V. All rights reserved.
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