Electronic structure of heavy metal diatomics from ab initio relativistic effective core potential studies

Harold Basch

doi:10.1039/fs9801400149

Electronic structure of heavy metal diatomics from ab initio relativistic effective core potential studies

Harold Basch

Department of Chemistry

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

29 Scopus citations

Abstract

Calculated electronic structure results and ideas for the metal-metal bonded systems Pt₂, Pd₂, Cu₂, Ag₂, Au₂, AgAu, Ni₂C₂H₄ and Ni_n (n = 1-6) are discussed. In this work ab initio effective core potentials have been used to replace the chemically inactive atomic core electrons, including the dominant relativistic effects for the heavier metals.

Original language	English
Pages (from-to)	149-158
Number of pages	10
Journal	Faraday Symposia of the Chemical Society
Volume	14
DOIs	https://doi.org/10.1039/fs9801400149
State	Published - 1980

Bibliographical note

Funding Information:
Such an approach has been used recently by Walch and G0ddard.~'9~' This research was supported by grants from the United States-Israel Binational Science Foundation (B.S.F.),Jerusalem and the Israel Commission for Basic Research Jerusalem. Parts of this work were carried out in collaboration with Drs. Sid Topiol Marshall Newton and Jules W. Moskowitz. G.C. Bond in Electronic Structure and Reactivity of Metal Surfaces ed. E. G. Derouane and A. A. Lucas (Plenum Press N.Y. 1976). F. Trautweiler Photogr. Sci. Eng. 1968 12 138. F. A. Cotton Accounts Chem.

Funding

Such an approach has been used recently by Walch and G0ddard.~'9~' This research was supported by grants from the United States-Israel Binational Science Foundation (B.S.F.),Jerusalem and the Israel Commission for Basic Research Jerusalem. Parts of this work were carried out in collaboration with Drs. Sid Topiol Marshall Newton and Jules W. Moskowitz. G.C. Bond in Electronic Structure and Reactivity of Metal Surfaces ed. E. G. Derouane and A. A. Lucas (Plenum Press N.Y. 1976). F. Trautweiler Photogr. Sci. Eng. 1968 12 138. F. A. Cotton Accounts Chem.

Funders	Funder number
Israel Commission for Basic Research Jerusalem
United States-Israel Binational Science Foundation

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title = "Electronic structure of heavy metal diatomics from ab initio relativistic effective core potential studies",

abstract = "Calculated electronic structure results and ideas for the metal-metal bonded systems Pt2, Pd2, Cu2, Ag2, Au2, AgAu, Ni2C2H4 and Nin (n = 1-6) are discussed. In this work ab initio effective core potentials have been used to replace the chemically inactive atomic core electrons, including the dominant relativistic effects for the heavier metals.",

author = "Harold Basch",

note = "Funding Information: Such an approach has been used recently by Walch and G0ddard.~'9~' This research was supported by grants from the United States-Israel Binational Science Foundation (B.S.F.),Jerusalem and the Israel Commission for Basic Research Jerusalem. Parts of this work were carried out in collaboration with Drs. Sid Topiol Marshall Newton and Jules W. Moskowitz. G.C. Bond in Electronic Structure and Reactivity of Metal Surfaces ed. E. G. Derouane and A. A. Lucas (Plenum Press N.Y. 1976). F. Trautweiler Photogr. Sci. Eng. 1968 12 138. F. A. Cotton Accounts Chem. ",

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AB - Calculated electronic structure results and ideas for the metal-metal bonded systems Pt2, Pd2, Cu2, Ag2, Au2, AgAu, Ni2C2H4 and Nin (n = 1-6) are discussed. In this work ab initio effective core potentials have been used to replace the chemically inactive atomic core electrons, including the dominant relativistic effects for the heavier metals.

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Electronic structure of heavy metal diatomics from ab initio relativistic effective core potential studies

Abstract

Bibliographical note

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