f-Type functions in the orbital basis for calculating molecular interactions involving d electrons Cr2 and Mo2
✍ Scribed by A.D. McLean; B. Liu
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 426 KB
- Volume
- 101
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
Recened 12 luh-1953 ~b inirio calcularions on the ground elecrronic SIRIUS ofCr2 and .\I02 show that i-rype polarization funcrions in the orhn.d baes conrriburc 0.93 and 1.-l e' ro rhc SCT energies of these rnolcculrs a1 their respective R,. These conrriburions xx\ r.~pidl\ wirh rhc inremuclc~r scpar~rion and ha\e 3 srron; effect on the calculared R,. 0.06 -4 in Cr2 and 0.0s X in \lOz. Prc\ious swdies hc indiared thf this effect can bc expected to cxry over to and rn~y even be mrt@fkd consider-;Ibl> m corrchred v. .nefuncrions. The cifects off functions must be prccent. to a significant deprce, in all systems involving d bondmg. Rcsulrs of previous tkorc~ic~l cAculation\ on Cr2 and MO 2 arc anal\ Led in light of rhe present tindiny and the result4 of rccr'nl speclmscopic cxpcrimtnls. F.\pcrmwnul ix ark hs now shou II uncquivocall~ 11u1 both CI -, J~J Xlo, h.n*e very short hands.