| ²é¿´: 1755 | »Ø¸´: 14 | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
312080310Òø³æ (ÕýʽдÊÖ)
|
[ÇóÖú]
µÚ¶þµçÀëÄÜÊDz»ÊǵÈÓÚ-HOMO-2µÄ±¾Õ÷Öµ£¿
|
||
| ·Ö×ÓÍŴر»µçÀëʱÓÐûÓеڶþµçÀëÄÜ£¿Èç¹ûÓУ¬¸ù¾ÝkoopmansÔÀíµÚ¶þµçÀëÄÜÊDz»ÊǵÈÓÚ-HOMO-2µÄ±¾Õ÷Öµ£¿ |
» ²ÂÄãϲ»¶
ÖÐÄÏÁÖÒµ¿Æ¼¼´óѧÂÞÓ·æ½ÌÊÚÍŶÓ2026ÄêÕÐÊÕ²ÄÁÏÀàµ÷¼ÁÑо¿Éú£¨µÚ¶þÅú£©
ÒѾÓÐ5È˻ظ´
µç×ӿƼ¼´óѧ²ÄÁÏѧԺÍõÁˆ½ÌÊÚÄâÕÐÊÕ¹¤³Ì²©Ê¿Ò»Ãû£¨»¯Ñ§¡¢²ÄÁÏ·½Ïò£©
ÒѾÓÐ5È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ261È˻ظ´
ºþÄÏũҵ´óѧÄÜÔ´²ÄÁÏ´´ÐÂÍŶÓÕÐÊÕ2026»¯Ñ§×¨ÒµÑо¿Éú£¨Ñ§Ë¶£©µ÷¼Á
ÒѾÓÐ8È˻ظ´
°Â¶û±¤Xinxin Xiao¿ÎÌâ×éÕÐÊÕÒ»Ãû¸ÚÎ»ÖÆ²©Ê¿£¨Ã¸»ùÉúÎïµç»¯Ñ§£©
ÒѾÓÐ0È˻ظ´
Õе÷¼Á
ÒѾÓÐ0È˻ظ´
26Äêµç³Ø·½Ïò²©Ê¿ÉêÇë
ÒѾÓÐ2È˻ظ´
Ô˶¯¿µ¸´Çóµ÷¼Á
ÒѾÓÐ0È˻ظ´
ÖÐÔ¹¤Ñ§ÔºÏÖÓвÄÁÏ¿ÆÑ§Ó빤³ÌºÍÄÉÃ׿ÆÑ§Ó빤³ÌѧÊõÐÍ¡¢²ÄÁϹ¤³ÌÑо¿Éúµ÷¼ÁÃû¶î
ÒѾÓÐ0È˻ظ´
±±·½¹¤Òµ´óѧ´¢Äܼ¼Êõ02µç»¯Ñ§´¢ÄÜ£¨µç³Ø£©·½ÏòµÚ¶þ´Îµ÷¼Á£¬4ÔÂ12ÈÕ22:00µ÷¼Áϵͳ¹Ø±Õ
ÒѾÓÐ2È˻ظ´
±±·½Ãñ×å´óѧ085602»¯Ñ§¹¤³ÌÓе÷¼ÁÃû¶î34¸ö£¬»¶Óµ÷¼Á£¡4ÔÂ13ÈÕ20:00¿ªÏµÍ³
ÒѾÓÐ0È˻ظ´
» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

beefly
ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)
µØ¹µÓÍÒ±Á¶×¨¼Ò
-

ר¼Ò¾Ñé: +458 - QCÇ¿Ìû: 12
- Ó¦Öú: 88 (³õÖÐÉú)
- ½ð±Ò: 13063.7
- É¢½ð: 27307
- ºì»¨: 300
- Ìû×Ó: 4673
- ÔÚÏß: 927.2Сʱ
- ³æºÅ: 408372
- ×¢²á: 2007-06-21
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
- ¹ÜϽ: ¼ÆËãÄ£Äâ

4Â¥2012-09-10 00:07:46
liucg407
ľ³æ (СÓÐÃûÆø)
- Ó¦Öú: 12 (СѧÉú)
- ½ð±Ò: 1789.7
- ºì»¨: 3
- Ìû×Ó: 151
- ÔÚÏß: 132.2Сʱ
- ³æºÅ: 1059756
- ×¢²á: 2010-07-18
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
5Â¥2012-09-10 06:17:53
312080310
Òø³æ (ÕýʽдÊÖ)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 324.2
- É¢½ð: 237
- ºì»¨: 3
- Ìû×Ó: 412
- ÔÚÏß: 85.9Сʱ
- ³æºÅ: 1399969
- ×¢²á: 2011-09-13
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
|
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
ľ³æ (СÓÐÃûÆø)
- Ó¦Öú: 12 (СѧÉú)
- ½ð±Ò: 1789.7
- ºì»¨: 3
- Ìû×Ó: 151
- ÔÚÏß: 132.2Сʱ
- ³æºÅ: 1059756
- ×¢²á: 2010-07-18
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
¡ï ¡ï ¡ï
Сºì¶¹: ½ð±Ò+3, 3x 2012-09-17 13:41:37
Сºì¶¹: ½ð±Ò+3, 3x 2012-09-17 13:41:37
|
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














»Ø¸´´ËÂ¥