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YH_ChowF

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专业: 色谱分析

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爱与雨下: 金币+1 2012-04-18 13:34:08
爱与雨下: , 欢迎常来 2012-04-18 13:34:37
zhang727626: 金币+25, 翻译EPI+1 2012-04-19 08:23:50

H is the calculated coulomb interaction between neutral molecule and cation, and L is the calculated coulomb interaction between neutral molecule and anion
The site energy of amorphous system obtained by UFF force, average value and standard deviation of polarized site energy taking coulomb interaction into consideration
H is site energy of HOMO, L is site energy of LUMO, Hp is site energy of polarized HOMO taking the coulomb interaction into consideration, Lp is site energy of polarized LUMO taking the coulomb interaction into consideration
HOMO1 and LUMO1 is the accumulated points of charge transfer calculated after optimizing UFF force

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