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Atomic and molecular energies in terms of electrostatic potentials at nuclei
Author(s) -
Politzer Peter,
Lane Pat,
Concha Monica C.
Publication year - 2002
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.10105
Subject(s) - atomic physics , chemistry , atomic nucleus , molecule , quantum , physics , molecular physics , computational chemistry , quantum mechanics
Abstract Several formulas, both exact and approximate, that relate atomic and molecular energies to electrostatic potentials at nuclei are discussed in terms of the relative contributions of the nuclear–electronic, nuclear–nuclear, and electronic–electronic interactions. These quantities and related ratios are evaluated at the density functional B3PW91/6‐311+G(3df,2pd) level for a group of 24 molecules. A modified version of an approximate molecular energy expression is tested and found to give improved results. © 2002 John Wiley & Sons, Inc. Int J Quantum Chem, 2002