English  |  正體中文  |  简体中文  |  Items with full text/Total items : 6481/11653
Visitors : 23386846      Online Users : 291
RC Version 3.2 © Powered By DSPACE, MIT. Enhanced by NTU Library IR team.
Scope Adv. Search
LoginUploadHelpAboutAdminister

Please use this identifier to cite or link to this item: http://ir.ncue.edu.tw/ir/handle/987654321/10046

Title: Accurate Density-functional Calculation of Core-electron Binding Energies with a Scaled Polarized Triple-zeta Basis Set. (III). Extension to Open-shell Molecules
Authors: Hu, Ching-Han;Chong, D. P.
Contributors: 化學系
Date: 1997-03
Issue Date: 2012-05-03T06:16:23Z
Publisher: Elsevier
Abstract: Density functional theory and the unrestricted generalized transition state (uGTS) model were applied to study the
core-electron binding energies (CEBEs) of open-shell molecules. Basis set scaling based on Clementi and Raimondi's rules for atomic screening was used along with the cc-pVTZ basis set. The scaled pVTZ basis set is almost as good as the
cc-pVSZ and complete basis set limit in predicting CEBEs. For small molecules (O:,, NO, NF2 and NO2) the average
absolute deviation (aad) of our prediction (scaled pVTZ) is only 0.29 eV. For the larger molecule (CF3)2NO the aad is
0.56 eV, compared with experimental uncertainty of 0.5 eV. Theoretical predicted multiplet splittings for the small molecules agree quite well with experiment: the average deviation is -0.33 eV. For (CF3)2NO the calculated multiplet splittings are much smaller than the experimental ones. We also predict the CEBEs of PO, SN and SO, whictl have not been observed experimentally.
Relation: Chem. Phys., 216(1-2): 99-104
Appears in Collections:[化學系] 期刊論文

Files in This Item:

File SizeFormat
index.html0KbHTML584View/Open


All items in NCUEIR are protected by copyright, with all rights reserved.

 


DSpace Software Copyright © 2002-2004  MIT &  Hewlett-Packard  /   Enhanced by   NTU Library IR team Copyright ©   - Feedback