Ab initio computations on small copper compounds-CuO

Abstract

Ab irutro computatronson CuO were performed wttb the Hartree-Fock method and a proper dissociation Ic(C SCF procedure In partrcular the mfluence of the CT0 basrs set for Cu in molecular computattons has been studied. A potentfaf energy curve and a Mulbken populatron analysis are presented. The equdffrium bond length IS predicted reasonably we!f but the dissocratron energy 1s only a fractron of the observed value. Tire bond appears to be a sbgbtly ionic o-type bond, in which metal 3d orbrtals partrcrpate only to a small extent.

Electronic Structure of Diatomic Molecules Composed of a First-Row Transition Metal and Main-Group Element (H−F)

“…229 In the former category, one has ScO, [230][231][232][233] TiO, [234][235][236][237][238][239][240][241] VO, 231,242 CrO, [243][244][245][246][247][248] MnO, 249 FeO, 238,[250][251][252][253] CoO, 254,255 NiO, 256,257 and CuO. [258][259][260][261][262][263][264][265][266] In what follows, we will discuss the salient features of the electronic structure of the individual oxide and refer to specific calculations as warranted. We shall then look at the overall trends in the series.…”

Density Functional Calculation of the Structure and Electronic Properties of CunOn (n = 1−8) Clusters

“…Experimental − and computational ,− studies exist for some small copper oxide clusters. Three isomers have been suggested as possible structures for CuO 2 : bent CuOO (bent, C s ), linear OCuO, and C 2 v OCuO.…”

Electronic Structures and Energetics in the CuX and Cu2X Series (X = O, S, Se, Te, Po)

“…Although the main interest of this paper is the behavior of Cu n Te and Cu n Po ( n = 1, 2), we included Cu n O, Cu n S, and Cu n Se in our study, in order to have a coherent level of calculation available for the whole series. Considering theoretical works, CuO − has been frequently studied, whereas CuS, ,, Cu 2 O, ,, and Cu 2 S 36 have been given only little interest.…”