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Natural Bond Orbital Study on the Nature of Binding in the H 2 Molecule
Author(s) -
Chang TseChiang,
Hwang TsungSung
Publication year - 1992
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.199200019
Subject(s) - natural bond orbital , chemistry , valence bond theory , atomic orbital , wave function , orbital hybridisation , molecular orbital , molecular orbital diagram , non bonding orbital , ionic bonding , molecular orbital theory , atomic physics , orbital overlap , computational chemistry , molecule , valence (chemistry) , slater type orbital , three center two electron bond , modern valence bond theory , quantum mechanics , physics , density functional theory , ion , electron , organic chemistry
We use the natural bond orbital (NBO) method to decompose a MO wavefunction into the intuitive valence bond (VB) structures. At least two natural orbital type MO are required to describe the essential binding of the H 2 molecule at all inter nuclear distances. At first the MO wavefunction is transformed into an unrestricted Hartree‐Fock wave‐function consisted of non‐orthogonal localized orbitals u' and v', and then the NBO method is used to decompose u' and v' into the physical meaningful orthogonal localized orbitals. Our results show that the orbitals u' and v' are decomposed into an atomic and an overlap parts. The latter part gives rise to the conventional ionic structure in the VB picture.