The polarization (energy lowering, electronic displacements and induced dipoles) and cbargr-transfer effects are separately computed for the approach of a proton in various directions towards formamide, and the further effect of the geometrical deformations of the attacked molecule is established. N
SCF ab initio study of lithium-bonded complexes
✍ Scribed by Małgorzata M. Szczȩśniak; Henryk Ratajczak
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 399 KB
- Volume
- 74
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
The structure and propertIes of three lithmm-bonded complexes. HsN.. LIH, CzHa... LW, CzH, .-LiH, and tire hydrogenbonded analogues. H,N ..HF and CzHz J-IF, hare been investigated at the SCF double-zeta plus polarization Ievel. The changes of several properties of LI-bonded comple\es as a function of the strength of complex formation are discussed and compared with those m other types of molecular complexes.
📜 SIMILAR VOLUMES
V.uious approaches of two Liz molecules are investigated in a search tor st.tbIe Liq ciusrer configurations and favourabk pathxtrs formin: them. The Ioriest energy minimum is found for .I si&ct state in .t rhombic structure with its short d&onJl cloe to the equdzbrium inrernuckn dbtoncc of free Liz.
Ab initio SCF LCAO hi0 calculations for the [ HzO.. Cl]complex have been performed. The energy of the linear hydrogen bond has been found to be.lower than the energy of the bifurcated one. The difference of the energies is about 3 kcai/mole. The calculated equilibrium distance between the oxygen and
## Abstract The processes involved in photoenolisations are theoretically simulated by an __ab initio__ SCF‐CI method, using __cis__‐2‐butenal as a prototype structure. The prominent role of the hydroxyl group conformation in the resulting transient (**2a**) is emphasized; its rotation ‘out of the
L~gesulc gaussmn orbItal SCF MO alculat~ons are prcsenlsd for the hldrogcn-bonded complcwr NCCN...HF and NCCN ..HCI. Calculated equrhbnum geometries. hydropn-bond dls>ocwion energies snd selcctrd oncs'lcctron proprrtws XC given to supplement w3ilable e\perlmcnral data. Cbangcs ol clcctron dlstrlbuti