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.
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