Ab initio SCF study of maximum hardness and maximum molecular valency principles
β Scribed by P.K. Chattaraj; S. Nath; A.B. Sannigrahi
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 630 KB
- Volume
- 212
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
A previously developed gaussian-byed model potential theory for a single valence electron outside a core has been extended to the simple two-valence electron systems Lip and LiH within the LCAO SCF MO formulation, using an extended valence basis set. Comparisons of the results with corresponding ab
The geometrical parameters for SnX, (X = Cl, Br, 1) and SnXl have been optimized at the SCF and CI levels using non-empirical pseudopotentials and a basis set of double-zeta plus polarization quality. For the neutral molecules the geometrical parameters are in agreement with the experimental values,
Ab-initio calculations using three large gaussian basis sets arc reported for the unstable molecule SF2. The cffcct on tbc energy and computed geometry of polarhation functions and their expcrnents is examined, and a variety of one4cciron propertics computed.
Large-scale f-lussn~ orbxd SCT MO calculations xe prc.cntcd for rhc t11lc molcculc> C&xd.ncd rqudlbrmm bcomc-LIICS, hydrogen-bond dlssoclarron encrg~cs. and on~vlccrron propcrncs are gwcn LO supplement c\pcnmcnml dam ior C2H: HCI Chanbcs oi clecrron dlsrnburlon on cornpIe\ torm~non arc dlscusscd rn