您当前所在位置: 首页 > 学者

徐昕

  • 27浏览

  • 0点赞

  • 0收藏

  • 0分享

  • 163下载

  • 0评论

  • 引用

期刊论文

Bonding Properties of the Water Dimer: A Comparative Study of Density Functional Theories

徐昕Xin Xu† and William A. Goddard III*

J. Phys. Chem. A 2004, 108, 2305-2313,-0001,():

URL:

摘要/描述

For a variety of density functional theories, we examined the ground-state properties of the water monomer (geometry, vibrational frequencies, dipole moment, polarizability) and dimer (geometry, vibrational frequencies, bond energy, and barrier heights for the transition states for the interchange of hydrogen atoms within the dimer). Thus, we considered LDA (SVWN), seven pure GGA methods (BLYP, BP86, BPW91, PWPW, mPWPW, PBEPBE, and XLYP), and eight hybrid GGA methods (BH&HLYP, B3LYP, B3P86, B3PW91, PW1PW, mPW1PW, PBE1PBE and X3LYP). We find that the best overall performance is given by X3LYP, a hybrid method using a modified GGA constructed from a linear combination of the Becke and Perdew GGAs. Comparing with the exact values, the errors in X3LYP for the water dimer are 0.05 kcal/mol (bond energy), 0.004

关键词:

【免责声明】以下全部内容由[徐昕]上传于[2005年03月08日 17时25分03秒],版权归原创者所有。本文仅代表作者本人观点,与本网站无关。本网站对文中陈述、观点判断保持中立,不对所包含内容的准确性、可靠性或完整性提供任何明示或暗示的保证。请读者仅作参考,并请自行承担全部责任。

我要评论

全部评论 0

本学者其他成果

    同领域成果