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ľ³æ (ÕýʽдÊÖ)
- ·ÒëEPI: 41
- Ó¦Öú: 2 (Ó×¶ùÔ°)
- ½ð±Ò: 1738.9
- É¢½ð: 37
- Ìû×Ó: 542
- ÔÚÏß: 77.1Сʱ
- ³æºÅ: 1716996
- ×¢²á: 2012-03-26
- ÐÔ±ð: MM
- רҵ: µç»¯Ñ§·ÖÎö
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
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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
°®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 µÚ¶þ¾äµÄÖÐÎÄÊÇÒ»¸ö¾ä×Ó£¿ |

3Â¥2012-04-18 12:04:43
YH_ChowF
ľ³æ (ÕýʽдÊÖ)
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- Ìû×Ó: 338
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¡¾´ð°¸¡¿Ó¦Öú»ØÌû
¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
°®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
°®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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