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Atoms and electron‐pair bonds in a molecule: An approach within the context of extended geminal models
Author(s) -
Røeggen I.
Publication year - 1991
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.560400202
Subject(s) - geminal , molecule , chemistry , context (archaeology) , electron pair , electron , atom (system on chip) , atoms in molecules , atomic physics , computational chemistry , physics , stereochemistry , quantum mechanics , paleontology , organic chemistry , computer science , biology , embedded system
Abstract Within the framework of extended geminal models, the meaning of the electron‐pair bond concept is substantiated. If there exist two‐centered electron‐pair bonds in a molecule, it is demonstrated that the molecule can be partitioned into neutral fragments. The total electronic energy can then be written as a sum of intra‐ and interfragment energies. If the electron‐pair bonds are only on the two‐center type, the advocated procedure leads to the definition of an atom in a molecule. As test cases, the bonding in H 2 and HF, the difference in equilibrium geometries of H 2 O and H 2 S, and the origin of the ethane rotational barrier are analyzed.