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HΪHOMOµÄλµãÄÜ£¬LΪLUMOµÄλµãÄÜ£¬HpΪ¿¼ÂÇ¿âÂØÏ໥×÷Óõļ«»¯HOMOλµãÄÜ£¬LpΪ¿¼ÂÇ¿âÂØÏ໥×÷Óõļ«»¯LUMOλµãÄÜ
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°®ÓëÓêÏÂ: ½ð±Ò+1 2012-04-18 13:34:13
°®ÓëÓêÏÂ: , »¶Ó­³£À´ 2012-04-18 13:34:45
zhang727626: ½ð±Ò+25 2012-04-19 08:23:56
H is interaction between neutral and cationic computation of the Coulomb , L is  interaction between neutral molecules and anions computation of the Coulomb
average value and standard deviation of the UFF force field the amorphous system¡®s site energy and polarization's site  energy with consideration the Coulombic interaction  
H is HOMO site  energy,  L is LUMO site energy, Hp is polarized HOMO sites  power considered of Coulomb interactions , Lp is polarized LUMO loci energy
considered of Coulomb interactions  
HOMO1 and LUMO1 is  calculation of charge transfer integrals  after the optimization by the UFF force field   
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3Â¥2012-04-18 12:04:43
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°®ÓëÓêÏÂ: ½ð±Ò+1 2012-04-18 13:34:08
°®ÓëÓêÏÂ: , »¶Ó­³£À´ 2012-04-18 13:34:37
zhang727626: ½ð±Ò+25, ·­ÒëEPI+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
2Â¥2012-04-18 12:04:31
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