Nuclear repulsion effects in molecular bonding

M. Cohen; R. P. McEachran

doi:10.1007/BF00527011

Nuclear repulsion effects in molecular bonding

M. Cohen^*
, R. P. McEachran

^*Corresponding author for this work

Institute of Chemistry

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

Potential energy curves of a single electron moving in the joint Coulomb field of two fixed nuclei of equal arbitrary charge, Z, have been calculated exactly using a scaling relationship derived in an earlier paper. The resulting potential curves display some interesting features. For Z<1 the 2 pσ "antibonding" orbital becomes "bonding", while the 1 sσ potential well becomes deeper. For larger Z, the 1 sσ orbital eventually becomes "antibonding" but the potential curve passes through a number of distinct intermediate stages before a purely repulsive potential is reached.

Original language	English
Pages (from-to)	87-90
Number of pages	4
Journal	Theoretica Chimica Acta
Volume	12
Issue number	1
DOIs	https://doi.org/10.1007/BF00527011
State	Published - Jan 1968

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AB - Potential energy curves of a single electron moving in the joint Coulomb field of two fixed nuclei of equal arbitrary charge, Z, have been calculated exactly using a scaling relationship derived in an earlier paper. The resulting potential curves display some interesting features. For Z<1 the 2 pσ "antibonding" orbital becomes "bonding", while the 1 sσ potential well becomes deeper. For larger Z, the 1 sσ orbital eventually becomes "antibonding" but the potential curve passes through a number of distinct intermediate stages before a purely repulsive potential is reached.

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Nuclear repulsion effects in molecular bonding

Abstract

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