| ²é¿´: 962 | »Ø¸´: 4 | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
xiaoyingw½ð³æ (СÓÐÃûÆø)
|
[ÇóÖú]
gaussian ËãµçºÉµÄʱºòÄ̶ܹ¨HµÄµçºÉΪÁãÂð£¿
|
||
| ÎÒÏëÒª·Ö×ӽṹµÄµçºÉÐÅϢȥÅܶ¯Á¦Ñ§£¬gaussian ËãµçºÉµÄʱºòÄ̶ܹ¨HµÄµçºÉΪÁãÂ𣿠|
» ²ÂÄãϲ»¶
ÉêÇë2027Äê²ÄÁÏ/»¯Ñ§À಩ʿ
ÒѾÓÐ6È˻ظ´
ÈðµäÁÖѩƽ´óѧ·¶Á¢ÖÞ¿ÎÌâ×éÏÖÕÐÆ¸²©Ê¿ºó¡¢¸ÚÎ»ÖÆ²©Ê¿Éú
ÒѾÓÐ0È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ84È˻ظ´
Öйú¿Æ´ó·ÂÉú½çÃæ²ÄÁÏ¿ÆÑ§È«¹úÖØµãʵÑéÊÒ´÷ܲÌÎÑо¿Ô±/½À×ԺʿÍŶÓÕÐÆ¸¿ÆÑÐÖúÀí
ÒѾÓÐ0È˻ظ´
Öйú¿Æ´ó·ÂÉú½çÃæ²ÄÁÏ¿ÆÑ§È«¹úÖØµãʵÑéÊÒ´÷ܲÌÎÑо¿Ô±/½À×ԺʿÍŶÓÕÐÆ¸¿ÆÑÐÖúÀí
ÒѾÓÐ0È˻ظ´
ѰÇóÎïÀí»¯Ñ§Ñ§±¨×îеÄͶ¸åÄ£°å£¡
ÒѾÓÐ4È˻ظ´
ÇóÏà¹ØºÏ³ÉÌõ¼þ
ÒѾÓÐ12È˻ظ´
2027´º¼¾É격×Ô¼ö
ÒѾÓÐ6È˻ظ´
Ͷ¸å×Éѯ
ÒѾÓÐ7È˻ظ´
×Ô¿ÆÃæÉÏ É¢½ð±Ò Æí¸£
ÒѾÓÐ61È˻ظ´
Çà»ùµÄ²ÄÁÏÇཷÃÇ£¬¿ÉÒÔ°Ñ˶ʿÁªÅàÉúËÍÎÒÕâÀҪÑжþÄÐÉú
ÒѾÓÐ62È˻ظ´
» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

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
¡ï
zhou2009(½ð±Ò+1): 2011-07-23 11:30:39
zhou2009(½ð±Ò+1): 2011-07-23 11:30:39
| °Ñpop=mkÈ¥µô¡£ÄǸömkÊÇMerz-Singh-KollmanµÄËõд£¬²»ÊÇmullikenµÄËõд¡£ |

4Â¥2011-07-23 10:19:45
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
¡ï ¡ï
gmy1990(½ð±Ò+2): 2011-07-22 12:14:25
xiaoyingw(½ð±Ò+10): 2011-07-23 09:08:08
gmy1990(½ð±Ò+2): 2011-07-22 12:14:25
xiaoyingw(½ð±Ò+10): 2011-07-23 09:08:08
|
GaussianÔÚ×ömulliken²¼¾Öʱ£¬»á¸ø³öÁ½±é½á¹û£¬µÚÒ»±éÊÇMulliken atomic charges£¬°´ÕÕÿ¸öÔ×ÓÀ´²¼¾Ö£¬ µÚ¶þ±éÊÇ Atomic charges with hydrogens summed into heavy atoms£¬¾ÍÊǰÑH¶¼µ±×÷0£¬°ÑµçºÉÖ¸Å䏸¸úËüÏàÁ¬µÄÖØÔ×ÓÉϵġ£ |

2Â¥2011-07-22 12:02:42
xiaoyingw
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 959.1
- É¢½ð: 146
- Ìû×Ó: 299
- ÔÚÏß: 68.5Сʱ
- ³æºÅ: 738649
- ×¢²á: 2009-04-02
- ÐÔ±ð: MM
- רҵ: ÉúÎïÎïÀí»¯Ñ§

3Â¥2011-07-23 09:23:20
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
¡ï
zhou2009(½ð±Ò+1): 2011-07-23 11:31:31
zhou2009(½ð±Ò+1): 2011-07-23 11:31:31
| µ«ÊÇpop»¹ÊÇҪд¡£¡£Èç¹ûËùÓйìµÀ¶¼ÒªÊä³ö£¬¾Íдpop=full£¬Èç¹ûÖ»Êä³ö×î¸ß5¸öÕ¼¾Ý¹ìµÀºÍ×îµÍ5¸ö·ÇÕ¼¾Ý¹ìµÀ£¬¾Íдpop=reg |

5Â¥2011-07-23 10:21:17









»Ø¸´´ËÂ¥