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Integrals Over Two‐Centre Orbitals
Author(s) -
McEachran R. P.,
Cohen M.
Publication year - 1975
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.197500003
Subject(s) - chemistry , atomic orbital , simple (philosophy) , recursion (computer science) , ground state , basis (linear algebra) , electron , computational chemistry , atomic physics , quantum mechanics , physics , geometry , algorithm , mathematics , philosophy , epistemology
We present analytic recursion formulae sufficient to generate electron repulsion integrals calculated with σ‐type two‐centre basis functions. A simple calculation of the ground state energy of the hydrogen molecule, using some of the integrals generated by this method, yields total energies in fair agreement with more accurate values.
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