Premium
Multibody analysis of potential energy surfaces for first‐ and second‐row tetramers. I. The tetrahedral structures of P 4 and N 4
Author(s) -
Novaro O.,
Castillo S.
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.560260309
Subject(s) - tetrahedron , basis set , valence (chemistry) , chemistry , computational chemistry , basis (linear algebra) , binding energy , atomic physics , molecular physics , crystallography , physics , mathematics , geometry , density functional theory , organic chemistry
SCF calculations using a split‐valence basis set were carried out for N 3 , P 3 , N 4 , and P 4 showing that there are substantial structural differences between the clusters of these elements, nitrogen and phosphorus. An analysis of the nonadditive three‐ and four‐body contributions to the binding energies of these systems is carried out and shown to be quite close to the values predicted from qualitative considerations by Murrell [Chem. Phys. Lett. 55 , 1 (1978)].