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Forward / Backward IRC paths
Obviously there are two IRC
paths down the transition state: Forward and Backward. We would have liked to
chemically define forward and backward by determining (in advance!) which
of the endpoints is reactants and which products. This is not well doable in
practice. Therefore we define the directions in terms of the initial path
vector: select simply the atomic coordinate with the largest (absolute) change
in the initial vector and define Forward
as the direction in which this coordinate increases and Backward as the direction in which it decreases.
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