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Ab Initio Study Of Fh–Ph3 And Clh–Ph3 Including The Effects Of Electron Correlation, Z. Latajka, Steve Scheiner
Ab Initio Study Of Fh–Ph3 And Clh–Ph3 Including The Effects Of Electron Correlation, Z. Latajka, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
Ab initio calculations are carried out for FH–PH3 and ClH–PH3 using a basis set including two sets of polarization functions. Electron correlation is incorporated via Møller–Plesset perturbation theory to second and (in part) to third orders. The basis set is tested and found to produce satisfactory treatments of subsystem properties including geometries and dipole moments as well as the proton affinity and inversion barrier of PH3. Electron correlation is observed to markedly enhance the interaction between PH3 and the hydrogen halides. Its contribution to the complexation energy is 30% …
Effects Of Basis Set And Electron Correlation On The Calculated Properties Of The Ammonia Dimer, Z. Latajka, Steve Scheiner
Effects Of Basis Set And Electron Correlation On The Calculated Properties Of The Ammonia Dimer, Z. Latajka, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
Ab initio calculations are carried out for (NH3)2 with a 6‐31G∗∗(1p,2d) basis set containing diffuse polarization functions. Electron correlation is included via second‐order Møller–Plesset perturbation theory (MP2). At the SCF level, the equilibrium R(NN) distance is 3.54 Å and the interaction energy is −2.35 kcal/mol. Inclusion of correlation enhances the attraction substantially, increasing the energy to −4.05 kcal/mol and reducing the intermolecular separation by 0.20 Å. Comparison with previous results at the SCF level demonstrates a variety of errors including exaggerated dipole moments, underestimation of polarization …