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Full-Text Articles in Physical Sciences and Mathematics
Influence Of Basis Set On The Calculated Properties Of (H3n–Hcl), Z. Latajka, Steve Scheiner
Influence Of Basis Set On The Calculated Properties Of (H3n–Hcl), Z. Latajka, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
The structure of (H3N–HCl) is investigated by ab initio calculations using a number of different basis sets ranging from minimal to split valence. The effects of including a diffuse sp shell and d orbitals on Cl are considered as well. The geometries of the complex and the isolated subunits are fully optimized. Minimal basis sets (STO‐3G, STO‐6G, and MINI‐1) lead to an overestimate of the interaction between the subunits. Addition of d functions produces only a marginal improvement. The 3‐21G, 3‐21+G, MIDI‐1, and LP‐31G split‐valence sets erroneously predict an ion pair …
Contribution Of Dispersion To The Properties Of H2s‐‐Hf And H2s‐‐Hcl, M. M. Szczesniak, Steve Scheiner
Contribution Of Dispersion To The Properties Of H2s‐‐Hf And H2s‐‐Hcl, M. M. Szczesniak, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
Ab initio calculations are carried out using a doubly polarized basis set. Dispersion, evaluated by second‐order Møller–Plesset perturbation theory (MP2), is found to have a profound influence on the stabilities and structures of the H‐bonded complexes. The contribution of dispersion to the H‐bond energies of H2S‐‐HF and H2S‐‐HCl is 44% and 69%, respectively, placing this attractive term second in magnitude only to electrostatics. Reductions of the intermolecular distance of 0.17 and 0.34 Å result from inclusion of correlation effects. Nevertheless, the influence of dispersion upon the angular characteristics of the …