✦ LIBER ✦
A modified effective core potential for the copper atom: Low energy electronic states of CuO
✍ Scribed by Harold Basch; Roman Osman
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 409 KB
- Volume
- 93
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
To correct for mqor v~lcncc dtomlc corrclallon rncrgy errors a modUied cffcclwc po~nl~al (MCI') /IX been dcrwd for the copper a1om ~ollowmg Goddard and co-worhcrs, the hlEP II produced by dddmg correction terms lo an db m111o effcctwc core potenti, fitted to the cxperlmental multlplrt energy scpara~mns for Ihc Cu arom .md IOIIS Compxrson of hlC SW and v&ncc Cl cslculatlons on lhe lotvc~t cncrgy *II, *x+ and *A clcctroruc SIPKS of CuO with c\pcrnucnt.d constants shows thal the alomderwcd MEP dots not cilusc systcmatlc b13s or dlstorrmn of the molwulx bmdmg energy curves.