TY - JOUR
T1 - On the all channels representation of the potential energy surface for reactive collisions
AU - Aquilanti, Vincenzo
AU - Laganà, Antonio
AU - Levine, Raphael D.
PY - 1989/6/2
Y1 - 1989/6/2
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0002022339&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(89)87299-9
DO - 10.1016/0009-2614(89)87299-9
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AN - SCOPUS:0002022339
SN - 0009-2614
VL - 158
SP - 87
EP - 94
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -