摘要
将研究单分子能量非常成功的Gaussian理论用于氢键键能的精确计算 ,选择计算精度高、所需计算资源较少的Gaussian - 3(G3)理论研究了一系列典型氢键体系 ,与CCSD(T)结果比较 ,误差均在± 2kJ/mol范围内。同时还能大量地节省计算机时和磁盘空间。
We have presented a systematic study of Gaussian-3 theory (G3) on calculation of the Hydrogen bonding energies, and have shown that the G3 method can be used as a convenient method for the accurate energies calculation. The Hydrogen bonding energies ΔEG3 of G3 for Hydrogen bonding dimers are found to agree with CCSD(T) results to an accuracy greater than 2kJ/mol in most cases . The overall average absolute deviation of G3 from CCSD(T) is only 1.30kJ/mol ( 0.31kcal/mol ) . In addition to improving the accuracy, the G3 method decreases the amount of computational time and disk space needed in calculations. Furthermore, the Hydrogen bonding energies calculated at the G3 level can reproduce experimental data very well. A calculation of the Hydrogen bonding energies by G3 theory is a reliable and convenient choice for the accurate calculation. It also can provide valuable information for experimental research.
出处
《贵州大学学报（自然科学版）》
2003年第1期36-41,共6页
Journal of Guizhou University:Natural Sciences
基金
国家自然科学基金资助项目 ( 2 976 0 0 1
2 9992 5 90 -1)。
