²é¿´: 666  |  »Ø¸´: 5

lorna639

ľ³æ (ÖøÃûдÊÖ)


[½»Á÷] Çë´ó¼Ò°ïæ¿´¿´ÈçºÎ»Ø´ðÆÀÉóÈ˵ÄÕâ¸öÎÊÌ⣬¶àл£¡

×î½ü£¬ÓÐһƪÎÄÕ±༭²¿Í¨ÖªÒªÐ޸ģ¬µ«ÊÇÕë¶ÔÉó¸åÈ˵ÄÒâ¼û£¬ÎÒÕæµÄ²»ÖªµÀÔõô»Ø´ð£¬Çë´ó¼Ò°ïæ¡£
¡°The Computational methodology section does not mention how the authors handle the differential correlation effects due to the closed shell reactant molecule and the open shell product molecules. I am assuming that the product energies are calculated using an unrestricted wave function, but this is never mentioned. If this is the case, then the authors never analyze any errors introduced by using a restricted wave function for reactants and an unrestricted for the products¡±£¬
ÔÚÕâÀÖ÷ÒªÇë´ó¼Ò°ïæµÄÊÇÎÒÓ¦¸ÃÔõô·ÖÎö¡°any errors introduced by using a restricted wave function for reactants and an unrestricted for the products¡±
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍƼö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lorna639

ľ³æ (ÖøÃûдÊÖ)


Çë´ó¼Ò°ïæ°¡£¡
2Â¥2011-01-11 16:59:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²»¶®£¬°ï¶¥£¡
3Â¥2011-01-11 17:13:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lorna639

ľ³æ (ÖøÃûдÊÖ)


Çë´ó¼Ò°ïæÕâ¸öÎÊÌâ°¡£¬Èç¹ûÕâ¸öÎÊÌâ»Ø´ð²»ÉÏÀ´£¬ÕâƪÎÄÕÂÊDz»Êǻᱻ¾Ü°¡
5Â¥2011-01-11 21:36:13
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lorna639

ľ³æ (ÖøÃûдÊÖ)


Çë´ó¼Ò°ï棡
6Â¥2011-01-12 14:02:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¼òµ¥»Ø¸´
lorna6394Â¥
2011-01-11 20:18   »Ø¸´  
Ïà¹Ø°æ¿éÌøת ÎÒÒª¶©ÔÄÂ¥Ö÷ lorna639 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍƼö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] Ì«¾íÁË +12 shuigubio 2024-06-17 23/1150 2024-06-17 22:38 by master_110
[»ù½ðÉêÇë] F¿ÚÐÅϢѧ²¿ÄÃÃæÉÏ£¬´ó¸ÅÐèҪʲôÑùµÄ³É¹û +6 _·ÜÀè_ 2024-06-16 9/450 2024-06-17 20:48 by _·ÜÀè_
[»ù½ðÉêÇë] »¯Ñ§»áÄê»á¸Ä³ÉÒ»Ä꿪һ´ÎÁË£¿ +7 babu2015 2024-06-12 15/750 2024-06-17 20:28 by Âä±Ê»­·ã
[»ù½ðÉêÇë] ÓÐÈËÖйýÈËÎÄÉç¿ÆÀàµÄ²©ºóÌØÖúÂ𣿠+3 outsider1986 2024-06-16 4/200 2024-06-17 19:35 by outsider1986
[»ù½ðÉêÇë] ×îÐÂÏûÏ¢£º2024¹ú×ÔÈ»ÏÂÔØÎļþÃû±äÁË +15 dream200606 2024-06-16 28/1400 2024-06-17 19:04 by 6543yes
[ÂÛÎÄͶ¸å] Éó¸åÎÊÌ⣺Ϊʲôӫ¹â¼¤·¢²¨³¤ºÍ×ÏÍâÎüÊÕ²¨³¤²îµÄ´ó£¿ 10+5 sdawege 2024-06-14 10/500 2024-06-17 18:54 by HH-̽Õë
[Óлú½»Á÷] ³µ¼äÉú²ú£¬Õæ¿Õ¶ÈºÜ¸ß£¬Î¶Ⱥܸߣ¬µ«¼õѹÕôÁóËٶȺÜÂý¡£ 10+12 ÕÙ»½¹íÆülL 2024-06-13 38/1900 2024-06-17 16:46 by ¿ÆÑгæ×ÓСÖúÊÖ
[½Ìʦ֮¼Ò] ÈÄÒ飺ʲôÖƶÈÄܱ£ÕÏ´óѧÆÕͨ½Ìʦ²»ÓÃΪÁìµ¼Áà°ü£¬²»Óÿ´Áìµ¼Á³É« +10 zju2000 2024-06-12 16/800 2024-06-17 14:54 by ´óÌì×ð
[ÂÛÎÄͶ¸å] Éó¸åÈ˺¬ºý¾Ü¸å£¬»¹ÐèÒª»Ø¸´Âð£¿ÈçºÎ»Ø¸´£¿ 20+3 BruceChum 2024-06-15 19/950 2024-06-17 12:03 by Ͷ±ØµÃ¿ÆÑйËÎÊ
[»ù½ðÉêÇë] Nature 11ÈÕ·¢ÎÄ£¬ÖйúÖøÃûѧÕßÃdzÆÔì¼ÙÆȲ»µÃÒÑ +6 babu2015 2024-06-14 6/300 2024-06-16 18:37 by ϲ»¶ºÍÒ»Ñõ»¯¶þÌ
[»ù½ðÉêÇë] ²©Ê¿ºó´´ÐÂÈ˲ÅÖ§³Ö¼Æ»®¹«Ê¾ +9 aishida144 2024-06-14 15/750 2024-06-16 09:52 by msjy
[»ù½ðÉêÇë] ΪʲôÎҵIJ©ºó»ù½ð»¹ÔÚÁ÷¶¯Õ¾ÉóºËÖУ¿²»»áÊÇѧԺ¸øÎÒ¿¨ÁË°É£¿ +14 Íõ¿­12 2024-06-13 26/1300 2024-06-15 15:22 by ºÃÈËÓ뻵ÈË
[¿¼ÑÐ] ÎïÀí»¯Ñ§Ò»¶ÔÒ»¸¨µ¼ +3 ÁÖ´ódiao 2024-06-12 5/250 2024-06-14 20:57 by ÁÖ´ódiao
[»ù½ðÉêÇë] ²©Ê¿ºó»ù½ðÐèÒª½áÌâÂ𣿠+8 zhouchuck 2024-06-13 8/400 2024-06-14 17:27 by liuyupu132
[»ù½ðÉêÇë] ¹¤²ÄE¿ÚJQÓÐÏûÏ¢ÁËÂð +4 babyduck 2024-06-11 4/200 2024-06-14 17:23 by firepick
[˶²©¼ÒÔ°] »úеÑо¿ÉúÈçºÎÄõ½Äêн40+w +13 °¢°Í°¢°ÍŶŶ 2024-06-11 15/750 2024-06-13 15:40 by 113745685
[Óлú½»Á÷] Ô­ÁÏ·´Ó¦ÍêÁË£¬Ôõô֪µÀÊDzúÎﻹÊÇÖмäÌå +6 СºúÔÚŬÁ¦ 2024-06-11 8/400 2024-06-13 13:33 by 091602
[ÂÛÎÄͶ¸å] with editorÈÕÆÚ±ä¸ü +3 É÷¶ÀµÄС»¨¾í 2024-06-12 8/400 2024-06-13 11:00 by É÷¶ÀµÄС»¨¾í
[»ù½ðÉêÇë] ²©ºóÌØÖúÕâÖܳö½á¹ûÂð£¿ÍùÄ궼ÊÇɶʱºò°¡£¿ +13 jsqy 2024-06-12 17/850 2024-06-12 19:55 by Lynn212
[˶²©¼ÒÔ°] É격 +3 ÔÃÔÃССÓã 2024-06-12 3/150 2024-06-12 15:11 by chen5805
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û