Znn3bq.jpeg
²é¿´: 1378  |  »Ø¸´: 8
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

kaluoyi2008

Ìú³æ (ÕýʽдÊÖ)

[½»Á÷] ÇëÎÊGaussÊä³ö±¨¸æÖÐµÄ S**2 Ö¸µÄÊÇÊ²Ã´ÄØ

ÓÐÒ»¸öµ¥µç×ÓÊÇ1/2,  S**2Ëã³öÀ´ÊÇs(s+1)£¬µ«ÊÇËüÖ¸µÄÊÇÊ²Ã´ÄØ£¿
ÊÇ spin states »¹ÊÇ electronic states £¬»òÕßÁ½¸öÊÇͬһ¸ö¶«¶«£¿
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

abbott

½ð³æ (ÖøÃûдÊÖ)

²»ÒªÓÃQQÎÊÎÒ¶«Î÷

лл¥ÉϵÄÖ¸µã

ѧϰÁË¡£

ÎÒÒ²ÊÇÒ»Öª°ë½â£¬Õâ´Î¼ÇסÁË¡£
Chemistry[]==[]Chem[]is[]try!!!
7Â¥2008-09-28 20:12:19
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 9 ¸ö»Ø´ð

kaluoyi2008

Ìú³æ (ÕýʽдÊÖ)

Â¥ÉϵĶàл¡£×ÔÐý¶àÖØ¶È¾ÍÊÇspin statesÂ𣬿É×î½üÒ»¸öÉó¸åÈ˽ÐÎÒ¸ø³öÌåϵµÄ electronic states (spin states) in this manuscript should be provided £¬ÎÒ²»Ã÷°×ËûµÄÒâ˼¡£
ËûÊDz»ÊǸã´íÁË£¬ÎÒ¾õµÃS**2ÊÇspin states£¬²»ÊÇelectronic states°É
3Â¥2008-09-28 09:33:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yuhuobuku

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by kaluoyi2008 at 2008-9-28 09:33:
Â¥ÉϵĶàл¡£×ÔÐý¶àÖØ¶È¾ÍÊÇspin statesÂ𣬿É×î½üÒ»¸öÉó¸åÈ˽ÐÎÒ¸ø³öÌåϵµÄ electronic states (spin states) in this manuscript should be provided £¬ÎÒ²»Ã÷°×ËûµÄÒâ˼¡£
ËûÊDz»ÊǸã´íÁË£¬ÎÒ¾õµÃS**2ÊÇspin  ...

×ÔÐýֻ̬ÊÇÃèÊöµç×Ó̬ÆäÖеÄÒ»¸ö£¬ËùÒÔËûÓÃÀ¨ºÅ¸øÄã±ê³öÀ´ÁË¡£ÈÃÄã°Ñ¹ØÓÚ×ÔÐýÄDz¿·ÖµÄ¼ÆËãµÄԭʼÎļþ¸øËû£¬¶ø²»ÊÇËüµÄ×ø±ê»òÕ߯äËû£¬ÕâÑùÀà±ÈÄã¾ÍÃ÷°×Á˰ɡ£±ÈÈçÃèÊöµç×Ó£¬¿ÉÒÔÓýǶ¯Á¿¡£µ«µç×ÓµÄÌØÊâÐÔ£¬Í¬Ê±¾ßÓÐ×ÔÐý½Ç¶¯Á¿¡£¸ú½Ç¶¯Á¿ÕâÖÖ¸ÅÄîÀàËÆ£¬Ö»ÊÇÒ»¸öÁ¦Ñ§Á¿£¬Ö»ÊÇÃèÊöµç×Ó״̬µÄµÚËĸö±äÁ¿¡£
±¡¾Æ¿ÉÒÔÍüÓÇ£¬³óÆÞ¿ÉÒÔ°×Í·£¬ÐìÐв»±ØæáÂí£¬³ÆÉí²»±ØºüôÃÆ½µ­²ÅÊÇÉú»îµÄÖ÷ÐýÂÉ
4Â¥2008-09-28 12:38:39
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

abbott

½ð³æ (ÖøÃûдÊÖ)

²»ÒªÓÃQQÎÊÎÒ¶«Î÷

¡ï
jghe(½ð±Ò+1,VIP+0):лл²ÎÓëÌÖÂÛ£¬»¶Ó­³£À´¼ÆËã°æ£¡
³öÏÖÏÂÃæµÄÐÅÏ¢±íÃ÷×ÔÇ¢³¡ÊÕÁ²£¬E(RHF)ΪÄÜÁ¿Öµ£¬Ê¹ÓÃConvgΪ×ÔÇ¢³¡ÊÕÁ²ÅоÝÖµ£¬-V/TΪάÀïϵÊý£¬S**2Ϊ×ÔÐýƽ·½¡£

SCF Done: E(RHF) = -78.0315145604 A.U. after 9 cycles

Convg = 0.2319D-08 -V/T = 1.9998

S**2 = 0.0000
Chemistry[]==[]Chem[]is[]try!!!
5Â¥2008-09-28 14:03:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 284Çóµ÷¼Á +7 archer.. 2026-04-09 8/400 2026-04-09 21:30 by bljnqdcc
[¿¼ÑÐ] Ò»Ö¾Ô¸¶«±±´óѧ¿ØÖƹ¤³Ì085406Êý¶þÓ¢¶þ385£¬Çóµ÷¼Á +4 Ezra_Zhang 2026-04-09 4/200 2026-04-09 20:59 by boxking200
[¿¼ÑÐ] ²ÄÁϸ´ÊÔÇóµ÷¼Á +16 xhhdjdjsjks 2026-04-09 16/800 2026-04-09 20:56 by bljnqdcc
[¿¼ÑÐ] 283Çóµ÷¼Á£¬¹¤¿Æ£¡ +8 ËÕ´òË®7777 2026-04-08 8/400 2026-04-09 20:50 by xujun0624
[¿¼ÑÐ] ¿¼Ñе÷¼Á-²ÄÁÏÀà-284 +28 Ïë»»ÊÖ»ú²»Ïë½âÊ 2026-04-08 28/1400 2026-04-09 20:08 by µ¹Êý321?
[¿¼ÑÐ] Ò»Ö¾Ô¸ÏôóÉúÎïѧ332Çóµ÷¼Á +10 ³Ø³Ø³Ø³Ø³Ø³Ø 2026-04-08 10/500 2026-04-09 17:10 by ¶À×íÃι³Ç
[¿¼ÑÐ] µ÷¼Á +3 ÇàµÆ²»¸º 2026-04-09 3/150 2026-04-09 15:28 by ÊÍ·ÅÌìÐÔ
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +13 ÏàÐűػá¹ââÍòÕ 2026-04-06 16/800 2026-04-09 13:54 by ÐìÁ¼°×ü´óÏÀ
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£©×ö¹ý·Ö×ÓʵÑé +6 ÏàÐűػá¹ââÍòÕ 2026-04-07 7/350 2026-04-08 16:49 by tjzhao
[¿¼ÑÐ] 283·ÖÇóµ÷¼Á +14 ÊÔÊÔ¿´ß 2026-04-04 14/700 2026-04-08 07:03 by lijunpoly
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +13 ºº123456 2026-04-07 14/700 2026-04-07 22:53 by À´¿´Á÷ÐÇÓê10
[¿¼ÑÐ] 301Çóµ÷¼Á +18 121. 2026-04-04 18/900 2026-04-07 17:49 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ÉúÎ﹤³ÌÇóµ÷¼Á +13 ϲ»¶»¹ÊDz»¸ÊÐÄ 2026-04-05 13/650 2026-04-07 16:55 by Ecowxq666£¡
[¿¼ÑÐ] 286Çóµ÷¼Á +20 Faune 2026-04-06 20/1000 2026-04-07 11:33 by Ê«Óë×ÔÓÉ
[¿¼ÑÐ] Ò»Ö¾Ô¸ºÓ±±¹¤Òµ´óѧ²ÄÁϹ¤³Ì£¬³õÊÔ344Çóר˶µ÷¼Á +6 15933906766 2026-04-05 6/300 2026-04-06 13:21 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 0854Çóµ÷¼Á +4 assdll 2026-04-05 4/200 2026-04-06 12:29 by ÖзÉÔº¿Õ¹ÜѧԺÑ
[¿¼ÑÐ] 348Çóµ÷¼Á +6 wukira 2026-04-04 6/300 2026-04-05 18:11 by Öí»á·É
[¿¼ÑÐ] 081200-11408-276ѧ˶Çóµ÷¼Á +4 ´Þwj 2026-04-04 5/250 2026-04-05 14:06 by imissbao
[¿¼ÑÐ] 298Çóµ÷¼Á +7 manman511 2026-04-05 7/350 2026-04-05 10:29 by ÌÆãå¶ù
[¿¼ÑÐ] 313Çóµ÷¼Á +3 ¡«Î¢Î¢Á¹¡« 2026-04-03 3/150 2026-04-03 11:25 by à£à£à£0119
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û