Premium
Multibody analysis of potential energy surfaces for first‐ and second‐row tetramers. II. The cases of O 4 and S 4
Author(s) -
Feng W. L.,
Novaro O.
Publication year - 1984
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.560260410
Subject(s) - equilateral triangle , cluster (spacecraft) , ring (chemistry) , symmetry (geometry) , chain (unit) , atomic physics , chemistry , bond length , crystallography , computational chemistry , molecular physics , physics , chemical physics , geometry , mathematics , crystal structure , quantum mechanics , computer science , organic chemistry , programming language
Calculations on different geometries of O 3 , S 3 , O 4 , and S 4 clusters show that oxygen and sulfur present quite different behavior as concerns cluster formation. O 3 has a C 2v , symmetry while S 3 is equilateral D 3h . O 4 cannot form a structure with near‐equal bond lengths while S 3 can form several such structures, of which the ring structures are more stable than the chain or branched structures. A multibody analysis of the cluster energies gives a cogent rationale of these differences, showing for instance that large three‐body nonadditive repulsions make O 4 unstable, while three‐body effects turn out to be attractive for S 4 .