| ²é¿´: 1626 | »Ø¸´: 13 | |||
| µ±Ç°Ö÷ÌâÒѾ´æµµ¡£ | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
deadbookÒø³æ (СÓÐÃûÆø)
|
[½»Á÷]
¡¾ÇóÖú¡¿ÎÊÒ»¸öºÜ»ù±¾µÄÎÊÌâ!
|
||
|
×î½üÔÚдÎÄÕÂ,Óöµ½Ò»Ð©ÎÊÌâÏëµÃ²»ÊǺÜÇå³þºÍ´ó¼ÒÌÖÂÛÏÂ. ÒòΪÎÒÐèÒªÖªµÀMn,Fe,Co,NiµÄ¹ìµÀÏà¹ØµÄÐÔÖÊ£¬ËùÒÔÎÒÓÃdmol3Èí¼þ°ü¼ÆËãÁËÏàÓ¦µÄ¹ý¶É×åÔªËØµÄ¹ìµÀ·Ö²¼¡£ÎÒ·¢Ïֵõ½µÄ½á¹ûºÜÆæ¹Ö£¬ÀýÈç¶ÔÓÚNiÔª×Ó£¬°´ÕÕÔ×ÓÎïÀíÉÏÃæµÄ˵·¨£¬Íâ²ãµç×ÓµÄÅŲ¼Ó¦¸ÃÊÇ3D6 4S2£¬ÎÒ¼ÆËãºó·¢ÏÖʵ¼ÊÉÏNiµÄÍâ²ãµç×ÓÅŲ¼ÊÇ3D7 4S1£¬¶øÇÒ¶ÔÓÚÄǸöûÓб»ÌîÂúµÄD¹ìµÀ£¬·¢ÉúÁ˺ÜÑÏÖØµÄÄÜÁ¿µÄ±ÙÁÑ£¬t2g¹ìµÀ±ÈE¹ìµÀÄÜÁ¿µÍÁ˺ܶ࣬ËùÒÔÎÒÏÖÔڸоõ·Ç³£µÄÆæ¹Ö¡£ÄѵÀÊǼÆËãÈí¼þÓÐÎÊÌ⣿´ó¼ÒÓÐʲôÏë·¨£¬»òÕßÓÐʲôºÃÊé»òÕߺõÄÎÄÕÂÍÆ¼ö£¿ [ Last edited by ddx-k on 2009-3-20 at 16:30 ] |
» ²ÂÄãϲ»¶
ûÓÐÈκÎÏûÏ¢-ÊDz»ÊǾÍÁ¹ÁË
ÒѾÓÐ8È˻ظ´
ÊÛSCI-T0PÎÄÕ£¬ÎÒ:8O.5.5.1.O.54,¿ÆÄ¿ÆëÈ«,¿É+¼±
ÒѾÓÐ3È˻ظ´
ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8.O.551.O.5.4,¿ÆÄ¿È«,¿ÉÙ¤¼±
ÒѾÓÐ5È˻ظ´
ÈËÆø²»ÐÐÁË
ÒѾÓÐ10È˻ظ´
Èç¹û´Ë¿ÌÄãÕýÔÚΪ¹ú»ù¸Ðµ½½¹ÂÇ£¬²»·ÁÀ´ÌýÌýÕâÊס¶»ù½ðÖ®Íâ¡·
ÒѾÓÐ6È˻ظ´
ÎÒÃæÉÏÍêµ°ÁË
ÒѾÓÐ10È˻ظ´
ÄÜ·ñÍ˳ö²ÎÓëµÄÃæÉÏÏîÄ¿½â³ýÏÞÏî
ÒѾÓÐ24È˻ظ´
filecode£¬4¸öjtjcÁË
ÒѾÓÐ17È˻ظ´
2026¹ú×ÔÈ»º¯ÆÀ·Ñµ½ÕË
ÒѾÓÐ19È˻ظ´
½¨Òé»ù½ð·¢²¼Ìáǰ¸ø³öÃ÷È·µÄʱ¼äµã
ÒѾÓÐ16È˻ظ´
yzcluster
½ð³æ (ÖøÃûдÊÖ)
Сľ³æÉ¨Ã¤ÈË
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ¹ó±ö: 0.459
- ½ð±Ò: 86.9
- ºì»¨: 9
- Ìû×Ó: 1813
- ÔÚÏß: 23.1Сʱ
- ³æºÅ: 695829
- ×¢²á: 2009-02-03
- רҵ: Ô×ӺͷÖ×ÓÎïÀí
- ¹ÜϽ: Á¿×Ó»¯Ñ§
|
´ó¶àÊý²àÖØÔ×Ó·Ö×Ó¼ÆËãµÄÈí¼þ£¬±ÈÈçDMOL£¬GAUSSIAN, ADFµÈ¶¼²»Ö§³ÖDFT+U·½·¨¡£ ËäÈ»CASTEP£¬VASPµÈÖ§³ÖDFT+U£¬µ«ÓÃËüÃǼÆËãÔ×Ó»òÊÇ·Ö×ÓÌ«·Ñʱ£¬ÐèÒª½¨Á¢³¬°û¡£ ¶øÇÒÒÔÍùµÄÎÄÏ×±íÃ÷£¬¶ÔÓ¦µÚÒ»¹ý¶É½ðÊôÖÜÆÚ£¬Ò²¾ÍÊÇSc, Ti, V......µÈÔÚÔ×Ó£¬·Ö×Ó£¬»òÊÇÍŴصÈÇé¿öÏÂÊDz»Óÿ¼ÂǺղ®UµÄÒ²Äܵõ½½ÏºÃµÄ½á¹û¡£ ËùÒÔ£¬ÎÒÈÃLZÓÃCCSDT·½·¨ÏÈÊÔÒ»ÊÔ¡£ |
7Â¥2009-03-21 00:45:23
yzcluster
½ð³æ (ÖøÃûдÊÖ)
Сľ³æÉ¨Ã¤ÈË
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ¹ó±ö: 0.459
- ½ð±Ò: 86.9
- ºì»¨: 9
- Ìû×Ó: 1813
- ÔÚÏß: 23.1Сʱ
- ³æºÅ: 695829
- ×¢²á: 2009-02-03
- רҵ: Ô×ӺͷÖ×ÓÎïÀí
- ¹ÜϽ: Á¿×Ó»¯Ñ§
¡ï ¡ï ¡ï
dawnlight(½ð±Ò+3,VIP+0):3x 3-20 15:44
dawnlight(½ð±Ò+3,VIP+0):3x 3-20 15:44
|
3D64S2Ó¦¸ÃÊÇÌúÔ×Ó°É£¬¸ã»¯Ñ§µÄÈËÔõô¶Ôµç×ÓÅŲ¼Õâô²»Ãô¸Ð¡£ ÁíÍ⣬ÄãÓ¦¸Ã˵Ã÷ÄãµÄÔ×ÓÊÇ´¦ÓÚʲô״̬¡£ÊǹÂÁ¢Ô×Ó£¬»¹ÊÇÔÚ»¯ºÏÎïÖУ¬µÈµÈ¡£ Ò»°ãÀ´Ëµ£¬T2gºÍE¹ìµÀµÄ³öÏÖ±íÃ÷¹ý¶È½ðÊôÔ×ÓÔÚÕý°ËÃæÌåÅäλ³¡ÖУ¬ÓÉÔÀ´µÄ5ÖØ¼ò²¢ÅüÁÑΪһ¸öÈýÖØ¼ò²¢¹ìµÀºÍÒ»¸ö¶þÖØ¼ò²¢¹ìµÀ¡£ |
2Â¥2009-03-20 15:41:01
deadbook
Òø³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 422.9
- Ìû×Ó: 214
- ÔÚÏß: 16.8Сʱ
- ³æºÅ: 470179
- ×¢²á: 2007-11-29
- רҵ: Á¿×Ó»¯Ñ§
3Â¥2009-03-20 16:45:24
yzcluster
½ð³æ (ÖøÃûдÊÖ)
Сľ³æÉ¨Ã¤ÈË
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ¹ó±ö: 0.459
- ½ð±Ò: 86.9
- ºì»¨: 9
- Ìû×Ó: 1813
- ÔÚÏß: 23.1Сʱ
- ³æºÅ: 695829
- ×¢²á: 2009-02-03
- רҵ: Ô×ӺͷÖ×ÓÎïÀí
- ¹ÜϽ: Á¿×Ó»¯Ñ§
¡ï
zt970831(½ð±Ò+1):¸ÐлÄúµÄ½»Á÷
zt970831(½ð±Ò+1):¸ÐлÄúµÄ½»Á÷
| ÓÃÆäËûµÄ´ÓÍ·Ëã·½·¨ÊÔÊÔ£¬±ÈÈç¸ü¸ß¾«¶ÈµÄCCSD(T)¡£ |
4Â¥2009-03-20 16:55:42









»Ø¸´´ËÂ¥