Ray N K, Shibata M, Bolis G, Rein R
Department of Experimental Pathology, Roswell Park Memorial Institute, Buffalo, New York 14263, USA.
Int J Quantum Chem. 1985;27:427-37. doi: 10.1002/qua.560270407.
Mulliken's atomic changes (MC) and potential derived (PD) point charges obtained from STO-3G wave functions are used to study the electrostatic interaction energies for a series of representative hydrogen-bonded complexes. The results of the above-mentioned models are compared with the more accurate results of segmental multipole moment (SMM) expansion, and it is shown that the PD model is superior to the MC model. The results of PD model are shown to be well correlated with the results of SMM expansion technique. Results of our calculations using 6-31G and 6-31G** PD charges are also reported here. Electrostatic interaction energies obtained using 6-31G** PD charges are compared with the 6-31G** SCF interaction energies available for the nine hydrogen-bonded dimers of ammonia, water, and hydrogen fluoride and a good correlation between the two is shown. The interrelationship between the results of different basis sets are also examined for the PD point-charge model. The electrostatic interaction energies obtained using STO-3G PD model are shown to be well correlated to the results of 6-31G and 6-31G** PD models.
穆利肯原子变化（MC）以及从STO - 3G波函数获得的势导出（PD）点电荷，被用于研究一系列具有代表性的氢键复合物的静电相互作用能。将上述模型的结果与更精确的片段多极矩（SMM）展开结果进行比较，结果表明PD模型优于MC模型。PD模型的结果与SMM展开技术的结果具有良好的相关性。这里还报告了我们使用6 - 31G和6 - 31G** PD电荷的计算结果。将使用6 - 31G** PD电荷获得的静电相互作用能与氨、水和氟化氢的九个氢键二聚体可得到的6 - 31G** 自洽场（SCF）相互作用能进行比较，结果表明两者之间具有良好的相关性。对于PD点电荷模型，还研究了不同基组结果之间的相互关系。结果表明，使用STO - 3G PD模型获得的静电相互作用能与6 - 31G和6 - 31G** PD模型的结果具有良好的相关性。
