首页 | 本学科首页   官方微博 | 高级检索  
     


Density matrix and eigenstates for an excess electron in water
Authors:Ashok Sethia   Shinichi Miura  Fumio Hirata
Affiliation:

a Theoretical Division, Institute for Molecular Science, Myodaiji 444-8585, Okazaki, Japan

b Department of Electronic Chemistry, Tokyo Institute of Technology, 4259 Nagatsuta, Yokohama 226-8502, Japan

Abstract:We extend the molecular theory of the solvated electrons [Chandler, Singh and Richardson, J. Chem. Phys. 81, 1975 (1984)] to calculate the density matrix for an excess electron in water. Using this density matrix, the numerically obtained solvent induced interaction [Miura and Hirata, J. Phys. Chem. 98, 9649 (1994)] and our developed method [Sethia, Sanyal and Singh, J. Chem. Phys. 93, 7268 (1990)], we have calculated the eigenstates of the electron in water. These results show that the excees electron in water behaves almost like a free particle with effective mass m* in a constant potential well.
Keywords:
本文献已被 ScienceDirect 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号