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Virtual orbitals
Author(s) -
Cook David B.
Publication year - 1996
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/(sici)1097-461x(1996)60:4<793::aid-qua1>3.0.co;2-s
Subject(s) - homo/lumo , atomic orbital , computational chemistry , chemistry , molecule , molecular orbital , physics , quantum mechanics , electron
It is shown that the conventional concepts based on the use of the HOMO and LUMO are founded on very questionable assumptions. In particular, it is shown both theoretically and computationally that the LUMO of almost all neutral atoms and molecules is a continuum function with energy zero. The LUMO of any SCF calculation is an artifact of the basis‐expansion method. A proposal is made for the identification of the pair donor and pair acceptor orbitals which play the true role of the HOMO and LUMO. © 1996 John Wiley & Sons, Inc.