Thu orbital cquatlons for the direct construction of loc.~lizcd flxcd orbit& by multrconfiguration scIf-consistent field theory (hlCSC1 -FXO) arc trnnsformcd without dpproximJtu\_nl mto pseudopotcntwl form by a two-step process. First t11c utlhlation of ;I p,Mlcular tamely of loc.kation potcntl.d\ i
The generalized method for construction of hybrid orbitals by the maximum overlap method
✍ Scribed by I. Hubač; V. Laurinc; V. Kvasnička
- Publisher
- Elsevier Science
- Year
- 1972
- Tongue
- English
- Weight
- 840 KB
- Volume
- 13
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The cal&tion of the best hybrid atomic orbitale by the maximum overlap methad is elaborated fir the molecular. system ofpolycentic character. The variational procedure is used to maximize~the yeighted suti & the overlap in& gralr
📜 SIMILAR VOLUMES
A theorem found recentIy is used to justify dirktly the NDDO approximate MoIecuhr hrbitai method. A simifar ,' justikation of CNDO-type methods cannot be obtained. The theorem also suggests how previous treatments based '\_ .' on a power series expansion may be generaiiscd so that divergence difficu
A least-squares procedure for the construction of four 2s-2p hybrid orbital direction vectors that deviate least from four given bond vectors emanating from a tetravalent atom is described. The procedure is used as a tool for the interpretation of structural data from X-ray diffraction, electron dif