| ²é¿´: 930 | »Ø¸´: 6 | ||
ludeng8710гæ (СÓÐÃûÆø)
|
[ÇóÖú]
Õâ¾ä»°Ôõô¸öÀí½â£¿Õâ¸öÄÜÁ¿Ôõô¼ÆË㣿
|
|
EA(B) is the energy of A monomer when all the nucleus structure units of B are considered as puppet atoms of carrying an empty orbital; Çó Õâ¾ä»°Ôõô¸öÀí½â£¿Õâ¸öÄÜÁ¿Ôõô¼ÆË㣿 лл~ |
» ²ÂÄãϲ»¶
Çóµ÷¼Á£¬±¾¿Æ¼ª´ó£¬Ò»Ö¾Ô¸»ª¹¤339
ÒѾÓÐ2È˻ظ´
Òâ´óÀû²©ÂåÄáÑÇ´óѧÕÐÆ¸Ñо¿ÖúÀí2Ãû£¨2D²ÄÁÏ/ï®Àë×ÓÓëÄÆÀë×Óµç³Ø·½Ïò£©
ÒѾÓÐ1È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ91È˻ظ´
¹ØÓÚ̼Á¿×ӵ㿹¾úµÄÑо¿
ÒѾÓÐ15È˻ظ´
ÄÏ´ó»¯Ñ§µ÷¼Á
ÒѾÓÐ11È˻ظ´
ÇóÖúµç´ß»¯¼ÁÖÆ±¸£¬ÔõôÔÚ̼²¼±íÃæÉú³¤PdCoºÏ½ð
ÒѾÓÐ0È˻ظ´
ÇóÖúµç´ß»¯¼ÁÖÆ±¸£¬ÔõôÔÚ̼²¼±íÃæÉú³¤PdCoºÏ½ð
ÒѾÓÐ0È˻ظ´
0703µ÷¼Á
ÒѾÓÐ2È˻ظ´
304Çóµ÷¼Á
ÒѾÓÐ3È˻ظ´
Çë½Ì¸÷λ´óÀУ¬Ð¿¿Õµç³Øµç½âÒº¸ÃͶÄĸö¿ÚºÏÊÊ£¿
ÒѾÓÐ8È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
¡¾ÇóÖú¡¿Ò»¶¨Ñ¹Ç¿Ïµĵ¯ÐÔ³£Êý¼ÆËã·½·¨
ÒѾÓÐ25È˻ظ´
¡¾sobereva¸öÈËÎ¿µç×Ó¶¨ÓòÐÔµÄͼÐηÖÎö
ÒѾÓÐ56È˻ظ´
¡¾×ªÌû¡¿Àí½â¾ØÕó
ÒѾÓÐ51È˻ظ´
¡¾ÖصãÌÖÂÛ¡¿CastepÖеÄEmpty BandµÄÓô¦ºÍÉèÖã¿£¨²ÎÓëÌÖÂÛ¾ÍÓлú»áӮȡ´óÀñ°ü£¡£©
ÒѾÓÐ54È˻ظ´
ludeng8710
гæ (СÓÐÃûÆø)
![]() |
2Â¥2011-09-20 15:36:39
zhangmt
ÖÁ×ðľ³æ (ÖøÃûдÊÖ)
ÎÒ½ÐMT
- QCÇ¿Ìû: 5
- Ó¦Öú: 99 (³õÖÐÉú)
- ½ð±Ò: 6961.8
- É¢½ð: 10406
- ºì»¨: 49
- Ìû×Ó: 1761
- ÔÚÏß: 763.2Сʱ
- ³æºÅ: 880392
- ×¢²á: 2009-10-22
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ

3Â¥2011-09-20 15:50:18
ludeng8710
гæ (СÓÐÃûÆø)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 211.4
- É¢½ð: 10
- Ìû×Ó: 277
- ÔÚÏß: 103.6Сʱ
- ³æºÅ: 1069167
- ×¢²á: 2010-08-04
|
"¼ÆËãA¡¢B·Ö×Ó¼äµÄÈõÏ໥×÷ÓÃÄÜʱ£¬Ò»°ã²»Äܼòµ¥µØÍ¨¹ýE_interaction = E_AB - E(A) - E(B)À´¼ÆË㣬ÒòΪE_ABÄÜÁ¿Ïà¶ÔÓÚE(A) + E(B)µÄ½µµÍÀ´×ÔÁ½·½Ã棬һ·½ÃæÊÇÕæÊµµÄA¡¢B·Ö×Ó¼äµÄÏ໥×÷ÓÃÄÜ£¬ÕâÊÇÎÒÃÇÒªÇóµÄ£»ÁíÒ»·½ÃæÀ´×ÔÓÚA¡¢B·Ö×ӵĻùº¯ÊýÔÚ¸´ºÏÎïÌåϵÖÐÖØµþ£¬Ï൱ÓÚÔö´óÁ˸´ºÏÎïµÄ»ù×é¶øÊ¹E(AB)ÄÜÁ¿½µµÍ£¨ÑϸñÀ´ËµÇ°ÌáÊÇËùÓõÄÀíÂÛ·½·¨ÊÇ»ùÓÚ±ä·ÖÔÀíµÄ£©£¬Õâ¸ö²¿·Ö¹±Ï×Èç¹ûÒ²²ôÈëE_interaction£¬Ôò¸ß¹ÀÁËÏ໥×÷ÓÃÄÜ£¨¼´Êµ¼ÊÉϽáºÏÄÜûÓÐËã³öÀ´µÄÄÇô¸º£©£¬ËùÒÔҪȥµô£¬Ëü³ÆÎªBasis Set Superposition Error(BSSE)¡£ËùÒÔË«·Ö×ÓµÄÏ໥×÷ÓÃÄÜÓ¦¸Ã±íÊöΪE_interaction = E_AB - E(A) - E(B) + E_BSSE" BSSEÊÇA¡¢Bµ¥Ìå·Ö×Ó¼äÏ໥×÷ÓÃʱÐèÒª½øÐнÏÕýµÄ£¬ µ«ÄǾ仰˵µÄºÃÏñÊǶԵ¥ÌåAµÄ¼ÆË㣬 ¶ÔÄǾ仰»¹²»ÊǺܶ® ÇóÏê½â лл~ |
4Â¥2011-09-20 16:15:41
zhangmt
ÖÁ×ðľ³æ (ÖøÃûдÊÖ)
ÎÒ½ÐMT
- QCÇ¿Ìû: 5
- Ó¦Öú: 99 (³õÖÐÉú)
- ½ð±Ò: 6961.8
- É¢½ð: 10406
- ºì»¨: 49
- Ìû×Ó: 1761
- ÔÚÏß: 763.2Сʱ
- ³æºÅ: 880392
- ×¢²á: 2009-10-22
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
ludeng8710(½ð±Ò+80): лл~ 2011-09-20 16:56:53
|
Èç¹ûµ¥¸öË㣬¾ÍÓÃBqµÄ·½·¨£¨²»ÓÃcounterpoise£©£¬¾ÍÊÇÏȰÑËùÓеÄÔ×Ó£¨°üÀ¨A£¬BÁ½²¿·Ö£©¶¼Â¼Èë½øÀ´£¬È»ºó°ÑÊôÓÚBµÄÔ×ÓµÄÃû³ÆºóÃæ¶¼¼ÓÉÏBqµÄ±ê¼Ç£¬Èç C-Bq 0.234 1.236 0.987 ÕâÑùµÄÐÎʽ£¬È»ºóµ¥µãË㣬´ËʱAµÄÄÜÁ¿¾Í»áÓÐËùϽµ£¨ÓÉÓÚÌṩÁËËùÓÐBÖÐÔ×ÓÄÜÌṩµÄ»ùº¯Êý£©¡£ |

5Â¥2011-09-20 16:45:39
ludeng8710
гæ (СÓÐÃûÆø)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 211.4
- É¢½ð: 10
- Ìû×Ó: 277
- ÔÚÏß: 103.6Сʱ
- ³æºÅ: 1069167
- ×¢²á: 2010-08-04
6Â¥2011-09-20 17:02:10
zhangmt
ÖÁ×ðľ³æ (ÖøÃûдÊÖ)
ÎÒ½ÐMT
- QCÇ¿Ìû: 5
- Ó¦Öú: 99 (³õÖÐÉú)
- ½ð±Ò: 6961.8
- É¢½ð: 10406
- ºì»¨: 49
- Ìû×Ó: 1761
- ÔÚÏß: 763.2Сʱ
- ³æºÅ: 880392
- ×¢²á: 2009-10-22
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ

7Â¥2011-09-20 19:53:32













»Ø¸´´ËÂ¥