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2Â¥2012-09-09 22:40:26
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Сºì¶¹: ½ð±Ò+2, 3x 2012-09-17 13:42:13
Сºì¶¹: ½ð±Ò+2, 3x 2012-09-17 13:42:13
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3Â¥2012-09-09 22:45:29
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4Â¥2012-09-10 00:07:46
liucg407
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5Â¥2012-09-10 06:17:53
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Èç¹ûÊÇHFÄØ£¿KS(ks¹ìµÀÊÇDFT¼ÆËãµÄ°É£¿)¹ìµÀ¾¹ýÏßÐÔ½ÃÕýÖ®ºó²»ÊǸúʵÑéÖµ½üËÆÂð£¿Theoretical Aspects of Chemical ReactivityÒ»ÊéµÚ8ÕµÚÒ»½ÚÓÐÒ»¾ä»°£ºHowever, the iKS £¨ks¹ìµÀ±¾Õ÷Öµ£©show the interesting feature that, for a given exchange/correlation functional, the difference Ii −iKS£¨µçÀëÄÜ-±¾Õ÷Öµ£© is fairly uniform for all of the valence orbitals in a molecule.²»ÖªµÀ¸úÄã˵µÄÒ»Ñù²»£¿ |

6Â¥2012-09-10 09:37:20
liucg407
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Сºì¶¹: ½ð±Ò+3, 3x 2012-09-17 13:41:37
Сºì¶¹: ½ð±Ò+3, 3x 2012-09-17 13:41:37
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The ionization potential is defined as the amount of energy required to remove an electron from a molecule, computed as the energy difference between the cation and the neutral molecule. For example, the ionization potential of PH2 may be computed as: E(PH2+)-E(PH2) From: Exploring chemistry with electronic structure methods, page 143. |
7Â¥2012-09-10 10:54:32
312080310
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8Â¥2012-09-10 11:16:28
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9Â¥2012-09-10 11:23:25
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10Â¥2012-09-11 16:03:03













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