| ²é¿´: 2533 | »Ø¸´: 16 | |||
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»¶
282Çóµ÷¼Á
ÒѾÓÐ11È˻ظ´
±¾¿Æ211ÉúÎïҽѧ¹¤³Ì085409Çóµ÷¼Á339·Ö
ÒѾÓÐ8È˻ظ´
²ÄÁϵ÷¼Á
ÒѾÓÐ3È˻ظ´
284Çóµ÷¼Á
ÒѾÓÐ13È˻ظ´
385·Ö ÉúÎïѧ£¨071000£©Çóµ÷¼Á
ÒѾÓÐ10È˻ظ´
²ÄÁÏר˶ µ÷¼Á
ÒѾÓÐ14È˻ظ´
Çóµ÷¼Á
ÒѾÓÐ5È˻ظ´
306·Ö²ÄÁÏÓ뻯¹¤Çóµ÷¼Á
ÒѾÓÐ7È˻ظ´
Ò»Ö¾Ô¸211ÉúÎïѧ280·Ö Çóµ÷¼Á
ÒѾÓÐ3È˻ظ´
086000ÉúÎïÓëÒ½Ò©298µ÷¼ÁÇóÖú
ÒѾÓÐ9È˻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´

lfhuang
ľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 39 (СѧÉú)
- ½ð±Ò: 3583.6
- É¢½ð: 2141
- ºì»¨: 37
- Ìû×Ó: 1432
- ÔÚÏß: 681.4Сʱ
- 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: 3583.6
- É¢½ð: 2141
- ºì»¨: 37
- Ìû×Ó: 1432
- ÔÚÏß: 681.4Сʱ
- 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: 1973.1
- 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
zhangguangping
ľ³æ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 23
- Ó¦Öú: 71 (³õÖÐÉú)
- ¹ó±ö: 0.031
- ½ð±Ò: 1973.1
- É¢½ð: 9059
- ºì»¨: 79
- Ìû×Ó: 2681
- ÔÚÏß: 2128.8Сʱ
- ³æºÅ: 529624
- ×¢²á: 2008-03-20
- ÐÔ±ð: GG
- רҵ: Ô×ӺͷÖ×ÓÎïÀí
¡ï
Óù½£½ºþ: ½ð±Ò+1, лл 2012-06-20 21:20:02
Óù½£½ºþ: ½ð±Ò+1, лл 2012-06-20 21:20:02
|
http://jcp.aip.org/jcpsa6/v23/i12/p2338_s1?isAuthorized=no http://jcp.aip.org/jcpsa6/v23/i10/p1841_s1?isAuthorized=no ÎÒÖ»ÕÒµ½ÁËÁ½ÆªÎÄÕµĵØÖ·£¬ÆäËûµÄÕÒ²»µ½¡£ |

5Â¥2010-04-19 14:07:23
zhangguangping
ľ³æ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 23
- Ó¦Öú: 71 (³õÖÐÉú)
- ¹ó±ö: 0.031
- ½ð±Ò: 1973.1
- É¢½ð: 9059
- ºì»¨: 79
- Ìû×Ó: 2681
- ÔÚÏß: 2128.8Сʱ
- ³æºÅ: 529624
- ×¢²á: 2008-03-20
- ÐÔ±ð: GG
- רҵ: Ô×ӺͷÖ×ÓÎïÀí

6Â¥2010-04-19 14:28:46
hchfox
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 3216.5
- ºì»¨: 1
- Ìû×Ó: 609
- ÔÚÏß: 101Сʱ
- ³æºÅ: 280207
- ×¢²á: 2006-09-17
- רҵ: ÆäËûÎÞ»ú·Ç½ðÊô²ÄÁÏ
7Â¥2010-04-19 23:47:22
zhangguangping
ľ³æ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 23
- Ó¦Öú: 71 (³õÖÐÉú)
- ¹ó±ö: 0.031
- ½ð±Ò: 1973.1
- É¢½ð: 9059
- ºì»¨: 79
- Ìû×Ó: 2681
- ÔÚÏß: 2128.8Сʱ
- ³æºÅ: 529624
- ×¢²á: 2008-03-20
- ÐÔ±ð: GG
- רҵ: Ô×ӺͷÖ×ÓÎïÀí
¡ï ¡ï ¡ï
wuli8(½ð±Ò+3):xiexie 2010-04-20 22:10
wuli8(½ð±Ò+3):xiexie 2010-04-20 22:10
|
ǰËÄÆªÎÒ¶¼¸ãµ½ÁË£¬ÉÔºóÎÒ·ÖÏí³öÀ´ ÕâÊÇÁ´½Ó£º http://www.namipan.com/d/MULLIKE ... 0798324b326c74b1b00 [ Last edited by zhangguangping on 2010-4-20 at 03:53 ] |

8Â¥2010-04-20 10:04:39
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
zhangguangping
ľ³æ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 23
- Ó¦Öú: 71 (³õÖÐÉú)
- ¹ó±ö: 0.031
- ½ð±Ò: 1973.1
- É¢½ð: 9059
- ºì»¨: 79
- Ìû×Ó: 2681
- ÔÚÏß: 2128.8Сʱ
- ³æºÅ: 529624
- ×¢²á: 2008-03-20
- ÐÔ±ð: GG
- רҵ: Ô×ӺͷÖ×ÓÎïÀí

10Â¥2010-04-20 10:51:25














»Ø¸´´ËÂ¥
paopaotu326