On the all channels representation of the potential energy surface for reactive collisions

Vincenzo Aquilanti*, Antonio Laganà, Raphael D. Levine

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

For the potential energy surfaces of elementary triatomic reactions, representations which are symmetrical with respect to all rearrangement channels are presented. These representations are based on hyperspherical coordinates, involving a hyperradius, which measures the size of the triangle formed by the three atoms and two constellation angles. Features interesting for reactivity are exhibited when the angle corresponding to kinematic rotations is varied and the area angle is fixed or relaxed to give the most stable configuration. Examples of such plots are given for the systems H3, LiHF, OHCl. Similar representations in terms of principal inertial axis (Eckart's) coordinates are also briefly discussed.

Original languageEnglish
Pages (from-to)87-94
Number of pages8
JournalChemical Physics Letters
Volume158
Issue number1-2
DOIs
StatePublished - 2 Jun 1989

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