首页   按字顺浏览 期刊浏览 卷期浏览 A truncated adiabatic basis-set approach to solvent electronic structure variations
A truncated adiabatic basis-set approach to solvent electronic structure variations

 

作者: Badry D. Bursulaya,   Jonggu Jeon,   Chia-Ning Yang,   Dominic A. Zichi,   Hyung J. Kim,  

 

期刊: AIP Conference Proceedings  (AIP Available online 1999)
卷期: Volume 492, issue 1  

页码: 281-300

 

ISSN:0094-243X

 

年代: 1999

 

DOI:10.1063/1.1301533

 

出版商: AIP

 

数据来源: AIP

 

摘要:

A review is given of a recent theoretical approach to the electronic structure variations in solution via the truncated adiabatic basis-set (TAB) method. Compared to past efforts, novel aspects of the TAB approach include incorporation of both the linear and nonlinear electronic polarizabilities and account of electronic transitions to excited states. Its implementation with the self-consistent field method and application to study structure, dynamics and spectroscopy of liquid water via the Molecular Dynamics computer simulation technique are described. ©2000 American Institute of Physics.

 

点击下载:  PDF (1051KB)



返 回