Approximation of the molecular electrostatic potential in a gaussian density functional method

Leboeuf, Martin; Köster, Andreas M.; Salahub, Dennis R.

doi:10.1007/s002140050199

Cited by 10 publications

(2 citation statements)

References 2 publications

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“…Except for the local maxima at the nuclei, the other critical points can appear either at positive or at negative potentials. The assignment of critical points to structural concepts like bonds, lone electron pairs, or π bonds was found in investigations with Hartree-Fock [12,15,16] and DFT [10,17] methods. Many other investigations have helped us to understand the topology of the MESP [18 -23].…”

Section: Critical Points Of the Mespmentioning

confidence: 98%

Growth pattern and bonding of copper clusters

Jug

Zimmermann

Köster

2002

Int J of Quantum Chemistry

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Density functional theory calculations of copper cluster Cu n with n = 2-10 are analyzed with respect to their molecular orbitals. It is shown that shell type orbitals of s, p, and d character govern the electronic structure growth and have an influence on the geometric structure. They appear as highest occupied molecular orbital, lowest unoccupied molecular orbital, or as orbitals energetically close to these. Their occurrence can explain the magic numbers of shell models. The bonding in such structures can be explained by an analysis of the critical points of the molecular electrostatic potential. Six types of critical points are observed and related to bonds, rings, cages, lone pairs, and their connections.

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