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Quantal approach to study the structure of triatomic I 2 ⃛ X (X = He, Ne) VDW clusters
Author(s) -
GarcíaVela A.,
Villarreal P.,
DelgadoBarrio G.
Publication year - 1989
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560360508
Subject(s) - triatomic molecule , van der waals force , atomic physics , chemistry , atom (system on chip) , quantization (signal processing) , physics , potential energy , molecule , quantum mechanics , mathematics , computer science , algorithm , embedded system
Abstract Energy levels of I 2 ⃛ X van der Waals ( VDW ) molecules, where X is a rare gas atom (X = He, Ne) are obtained in an approximate way by using cofocal elliptic coordinates and taking the I 2 internuclear axis as a quantization axis. This is the starting point to study vibrational predissociation ( VP ) of larger I 2 ⃛ X n ( n ⩾ 2) clusters, where a good energetic description may provide accurate initial conditions from which trajectory calculations can be carried out.