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The calculation of atomic associations using LISP
Author(s) -
Schnupp P.
Publication year - 1968
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.560020503
Subject(s) - degeneracy (biology) , permutation (music) , lisp , molecule , atomic charge , atomic energy , computer science , computational chemistry , chemistry , physics , quantum mechanics , bioinformatics , programming language , philosophy , epistemology , agency (philosophy) , acoustics , biology
Preuss's approximation formula for energy surfaces of multicentered molecules uses the “atomic associations” of the molecule to calculate certain constants. A LISP program was developed which calculates all atomic associations of a given molecule taking into consideration possible permutation degeneracy. As an example the atomic associations of methyl alcohol are listed. The largest molecule under study so far is ethyl alcohol. Its 289 different atomic associations were obtained in 3 min including compilation time. Not using the permutation degeneracy one would have had to consider 21147 atomic associations for this molecule, a task unfeasible from memory space and computing time limitations.