| ²é¿´: 2827 | »Ø¸´: 16 | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
zhangguangpingľ³æ (ÖøÃûдÊÖ)
|
[½»Á÷]
¡¾ÇóÖú¡¿ÇóÖúmulliken²¼¾ÖÎÄÕ¡¾Íê½á¡¿ ÒÑÓÐ9È˲ÎÓë
|
||
|
1) Electron Population Analysis on LCAO-MO Molecular Wave Functions. I, Mulliken R.S. J. Chem. Phys., 1955, 23,1833 2) Electron Population Analysis on LCAO-MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies, Mulliken R.S. J. Chem. Phys., 1955, 23,1841 3) Electron Population Analysis on LCAO-MO Molecular Wave Functions. III Effects of Hybridization on Overlap and Gross AO Populations, Mulliken R.S. J. Chem. Phys., 1955, 23,2338 4) Electron Population Analysis on LCAO-MO Molecular Wave Functions. IV. Bondong and Antibonding in LCAO and Valence-Bond Theories, Mulliken R.S. J. Chem. Phys., 1955, 23,2343 5) Atomic Orbital Populations and Atomic Charges from Self-consisten Field Molecular Orbital Wavefunctions, Edgecombe K.E., Boyd R.J., J. Chem. Soc., Faraday Trans. 2, 1987, 83, 1307-1315 6) Classical chemical concepts from ab initio SCF calculations, Baker Jon, Theor. Chim. Acta, 1985, 68, 221-229 ÎÒÃÇѧУ²»ÖªµÀÔõôÁË£¬ÉÏÁËJCPµÄÖ÷Ò³£¬ËµÍøÒ³³ö´í£¬Ï²»ÁËÁË¡£Ï£ÍûÄÜϵijæÓÑÃǰïæÏÂÔØÒ»Ï£¡Ð»Ð»ÁË¡£ [ Last edited by zhangguangping on 2010-5-9 at 07:01 ] ºóÃæµÄ¸½¼þÖÐÊdzýÁ˵Ú(5)ƪµÄÊ£Óà5ƪÎÄÏ×£¬·ÖÏí¸ø´ó¼Ò¡£ µÚ(5)ƪµÄÏÂÔØÁ´½ÓΪ£ºÈç¹ûÄÄλ³æÓÑÄܹ»ÏÂÔØ£¬ÇëÏÂÔØÏÂÀ´·ÖÏíһϡ£Ð»Ð»¡£ http://pubs.rsc.org/en/content/a ... 987/f2/f29878301307 [ Last edited by zhangguangping on 2011-5-22 at 06:35 ] ·Ç³£¸ÐлIDΪ1859196µÄÖØÏö³æÓÑ£¬ÁùƪÎÄÕÂÆëÈ«ÁË¡£ÖØÐÂÉÏ´«¸½¼þ£¬·ÖÏí¸ø´ó¼Ò¡£[ Last edited by zhangguangping on 2012-6-20 at 15:21 ] |
» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©
» ²ÂÄãϲ»¶
ÓжàÉÙÈËÊǽñÌì²éϵͳ֪µÀ½á¹ûµÄ£¿
ÒѾÓÐ17È˻ظ´
Ϊʲô ¹ú¼Ê(µØÇø)ºÏ×÷Óë½»Á÷ÏîÄ¿ ûÓзŰñ£¿
ÒѾÓÐ11È˻ظ´
¿´°åÉÏÕâô¶àÖеģ¬ÓеãÏñ50ÈËȺÀï49¸öÈ˶¼ÊÇÆ×ÓµÄÄÇÖָоõ¡¡
ÒѾÓÐ4È˻ظ´
ÈÃÎÒÖÐÒ»¸öÃæÉϰɣ¡
ÒѾÓÐ17È˻ظ´
»ù½ð²»ÖУ¬¹²Ãã
ÒѾÓÐ6È˻ظ´
¹ú×ÔÈ»ÃæÉϸ´ÅÌ~»¶ÓÌÖÂÛ
ÒѾÓÐ8È˻ظ´
ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8.O.551.O.5.4,¿ÆÄ¿È«,¿ÉÙ¤¼±
ÒѾÓÐ4È˻ظ´
ÊÛSCIÒ»ÇøT0PÎÄÕ£¬ÎÒ:8.O.55.1.O.54,¿ÆÄ¿ÆëÈ«,¿É+¼±
ÒѾÓÐ4È˻ظ´
ÎÒ²»Àí½â£¡
ÒѾÓÐ23È˻ظ´
2026ÄêµÄ¹ú¼ÒÉç¿Æ»ù½ðÏîĿͨѶÆÀÉóµÄйæÔòÓëж¯Ïò¡¢ÐÂÌôÕ½
ÒѾÓÐ10È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
ÇóÖúÓйØÖ²Îï·ÖÀë·½ÃæµÄÎÄÕÂ
ÒѾÓÐ4È˻ظ´
ÇóÖú²éѯһƪÎÄÕµÄSCIÓëEIÊÕ¼ºÅ¼°ÊÕÂ¼Ò³ÃæÎļþ
ÒѾÓÐ6È˻ظ´
ÇóÎʸöMulliken²¼¾ÖÊýµÄÎÊÌâ
ÒѾÓÐ3È˻ظ´
¡¾ÇóÖú¡¿Ôõô¿´µçºÉ²¼¾ÖÊý
ÒѾÓÐ4È˻ظ´
¡¾ÇóÖú¡¿¹ØÓÚµçºÉ×ªÒÆ
ÒѾÓÐ10È˻ظ´
¡¾ÇóÖú¡¿mulliken populationͨ¹ýCASTEPÈçºÎ¼ÆËãµÃµ½
ÒѾÓÐ19È˻ظ´
¡¾ÇóÖú¡¿VASPËã²¼¾ÖÊý·ÖÎö
ÒѾÓÐ16È˻ظ´
¡¾ÇóÖú¡¿Çó¸ß˹¼ÆËã´Å¾Ø£¿
ÒѾÓÐ5È˻ظ´

fanchen021
Ìú¸Ëľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 7 (Ó×¶ùÔ°)
- ½ð±Ò: 7994.9
- É¢½ð: 1844
- ºì»¨: 4
- Ìû×Ó: 776
- ÔÚÏß: 569Сʱ
- ³æºÅ: 773188
- ×¢²á: 2009-05-18
- רҵ: ÀíÂۺͼÆË㻯ѧ
9Â¥2010-04-20 10:19:55
lfhuang
ľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 39 (СѧÉú)
- ½ð±Ò: 3646.6
- É¢½ð: 2321
- ºì»¨: 37
- Ìû×Ó: 1432
- ÔÚÏß: 681.5Сʱ
- ³æºÅ: 505824
- ×¢²á: 2008-02-17
- ÐÔ±ð: GG
- רҵ: ½ðÊô²ÄÁϱíÃæ¿ÆÑ§Ó빤³Ì

2Â¥2010-04-19 12:19:35
lfhuang
ľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 39 (СѧÉú)
- ½ð±Ò: 3646.6
- É¢½ð: 2321
- ºì»¨: 37
- Ìû×Ó: 1432
- ÔÚÏß: 681.5Сʱ
- ³æºÅ: 505824
- ×¢²á: 2008-02-17
- ÐÔ±ð: GG
- רҵ: ½ðÊô²ÄÁϱíÃæ¿ÆÑ§Ó빤³Ì

3Â¥2010-04-19 12:20:42
zhangguangping
ľ³æ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 23
- Ó¦Öú: 71 (³õÖÐÉú)
- ¹ó±ö: 0.031
- ½ð±Ò: 1974.1
- É¢½ð: 9059
- ºì»¨: 79
- Ìû×Ó: 2681
- ÔÚÏß: 2128.8Сʱ
- ³æºÅ: 529624
- ×¢²á: 2008-03-20
- ÐÔ±ð: GG
- רҵ: Ô×ӺͷÖ×ÓÎïÀí

4Â¥2010-04-19 12:53:33









»Ø¸´´ËÂ¥
paopaotu326