Core polarization compounds

Scott, Larry. 1996. CG/MS analysis of polar compounds. Report No. 965391. Houston Core Laboratories. 

RFG RME Rust inhibitor Reformulated gasoline. Repassed methyl ester. Lubricant additive minimizes rust by preferential adsorption of polar compounds on metal surface to provide a protective film and/or neutralization of corrosive acids, e.g., fatty acids, nitrogen compounds, carbonate-alkylbenzenosulfonate.RMs. Water is solubilized by soft-core Rms. 

Figure 6 Factors that influence the bending of earth alkaline compounds EX2. (a) Core polarization of the positively charged metal cation by the negatively charged X atoms, (b) Participation of the outermost (n — l)d orbitals of E in a bonding, (c) Degenerate jt bond in linear EX2, which become the in-plane jTjp (b2) and out-of-plane jT<,p (a2) components in bent (C2v) EX2. (d) Cdculated structures of the planar and perpendicular forms of Ba(NH2)2. (Ref. 28c. Reproduced by permission of Wiley-VCH)...

Just as polar compounds that are believed to penetrate into the inner portion of the core produce only small depressions of the CMC, so, too, hydrocarbons, which are solubilized in the inner portion of the core, decrease the CMC only slightly. Very short-chain polar compounds, (e.g., dioxane and ethanol) at low bulk phase concentrations also depress the CMC, but the effect here, too, is small (Shirahama, 1965). In these compounds, adsorption probably occurs on the surface of the micelle, close to the hydrophilic head. 

Smorbukk), 6406/3-1 (dry), 6506/11-1 (dry) and 6506/12-4 (dry) hold typical migrated hydrocarbons, i.e. core extract compositions typified by 65-80% saturated hydrocarbons, 10-20% aromatic hydrocarbons and polar compounds typically in the range of only 10-22%. The extract amounts are mostly in the range 0.2-1.3mg/g rock with most values in the range 0.3-0.7 mg extract/g rock. The values are comparable with those found in the Smorbukk... 

Despite this ubiquitous presence of relativity, the vast majority of quantum chemical calculations involving heavy elements account for these effects only indirectly via effective core potentials (ECP) [8]. Replacing the cores of heavy atoms by a suitable potential, optionally augmented by a core polarization potential [8], allows straight-forward application of standard nonrelativistic quantum chemical methods to heavy element compounds. Restriction of a calculation to electrons of valence and sub-valence shells leads to an efficient procedure which also permits the application of more demanding electron correlation methods. On the other hand, rigorous relativistic methods based on the four-component Dirac equation require a substantial computational effort, limiting their application in conjunction with a reliable treatment of electron correlation to small molecules [9]. 

Martin, J.M.L., Uzan, O. Basis set convergence in second-row compounds. The importance of core polarization functions, Chem. Phys. Lett. 1998,282,16. 

---