²é¿´: 2214  |  »Ø¸´: 22
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

zyr3365754

ľ³æ (ÖøÃûдÊÖ)


[½»Á÷] ʹÓÃØÍÊÆ»ù×é¾Í²»ÄܼÆËãHOMO-LUMO gap Â𣿣¿

ÓÉÓÚ¼ÆËã×ÊÔ´ÎÊÌ⣬ÎÒ¼ÆËãʱ¶ÔÒøÔ­×ÓʹÓÃÁËLanl2Tz»ù×é¡£²¢ÇÒÌÖÂÛÁËHOMO-LUMO gap.

Éó¸åÈËÒâ¼ûÈçÏ£º I doubt, that the HOMO-LUMO gaps can be tell much about the stability, especially the open shell cases can have significant multi-reference character, which can be not determined with the DFT calculation. From figure 3 I get the impression that they used unrestricted DFT, can they please provide the spin expectation value to judge the quality of these calculations. What do the authors mean with effective core potential for the HOMO-LUMO gap.

²»Ã÷°×Éó¸åÈËÒâ˼£¿Çë´ó¼ÒÖ¸µã£¬²»Ê¤¸Ð¼¤£¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

zyr3365754

ľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
15Â¥: Originally posted by jwucn at 2013-06-11 23:32:22
Éó¸åÈËÓÐ3¸öÎÊÌâ:
1.¶ÔÓÚ¿ª¿Ç²ãÌåϵ(the open shell cases )¼ÆËãµÄ HOMO-LUMO gaps ËûÈÏΪÒâÒå²»´ó.
2.´Óͼ3ËûÈÏΪÄãÃDzÉÓÃÁË·ÇÏÞÖÆÐÔDFTÀíÂÛ(unrestricted DFT), ËùÒÔÒªÄãÃÇÌṩ×ÔÐýÆÚÍûÖµÀ´ÅжϼÆËãµÄ¿É¿¿ÐÔ.
...

ÄúÔÙ°ïÎÒ¿´¿´£¬Éó¸åÈËÕâ¾äÊÇʲôÒâ˼£¿Ð»Ð»
1. What will I really learn new from the ELF data compared to the bond analysis done before, beside that there is the strongest bond between the Si atoms.
23Â¥2013-06-13 13:17:25
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 23 ¸ö»Ø´ð

gzl9901

Ìú¸Ëľ³æ (ÎÄ̳¾«Ó¢)


¡ï
zyr3365754(½ð±Ò+1): лл²ÎÓë
ŬÁ¦£¬ÔÙŬÁ¦£¡ÔÙ´´¼Ñ¼¨£¡
2Â¥2013-06-10 23:18:08
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

boylc789

ľ³æ (ÖøÃûдÊÖ)


¡ï
zyr3365754(½ð±Ò+1): лл²ÎÓë
Â¥Ö÷ŪÃ÷°×ÁË£¬ÄÜ·ñ¸æÖªÏ£¬ÎÒ¼ÆËãAgÔ­×Óʱ£¬Ò²ÓõÄlanl2dzØÍÊÆ£¬Ò²ÌÖÂÛÁËhomo-lumo
3Â¥2013-06-11 14:16:31
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zyr3365754

ľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
3Â¥: Originally posted by boylc789 at 2013-06-11 14:16:31
Â¥Ö÷ŪÃ÷°×ÁË£¬ÄÜ·ñ¸æÖªÏ£¬ÎÒ¼ÆËãAgÔ­×Óʱ£¬Ò²ÓõÄlanl2dzØÍÊÆ£¬Ò²ÌÖÂÛÁËhomo-lumo

ÒÔǰÎÒ¼ÆËãµÄ½ðÔ­×Ó£¬Í¬ÑùÓÃµÄØÍÊÆ£¬ÌÖÂÛÁËHOMO-LUMO¶¼·¢Á˺ü¸ÆªÎÄÕÂÁË£¬Ã»ÈË˵ÓÐÎÊÌ⣬ÏÖÔÚÅö¼û¸ö˵ÓÐÎÊÌ⣬ÎҾͲ»ÖªµÀɶÇé¿öÁË¡£
4Â¥2013-06-11 14:28:44
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] ¹ú×ÔÈ»ÃæÉϸ´ÅÌ~»¶Ó­ÌÖÂÛ +5 ÇçÌì¼ÓÓÍ 2026-08-26 6/300 2026-08-27 04:49 by littlezl
[»ù½ðÉêÇë] ͶƱ:  ÓжàÉÙÈËÊǽñÌì²éϵͳ֪µÀ½á¹ûµÄ£¿ +15 °®¿´ÊéµÄ¿ÉÀÖ 2026-08-26 17/850 2026-08-27 03:31 by xxniao123
[»ù½ðÉêÇë] »ù½ð²»ÖУ¬¹²Ãã +5 eulota 2026-08-26 5/250 2026-08-26 23:33 by young90
[»ù½ðÉêÇë] ¿´°åÉÏÕâô¶àÖеģ¬ÓеãÏñ50ÈËȺÀï49¸öÈ˶¼ÊÇÆ­×ÓµÄÄÇÖָоõ¡­¡­ +3 a089 2026-08-26 3/150 2026-08-26 23:21 by young90
[»ù½ðÉêÇë] 2026¹ú×ÔÈ»º¯ÆÀ·Ñµ½ÕË +22 ÑòÑü°å 2026-08-21 25/1250 2026-08-26 15:00 by zuocuiping
[»ù½ðÉêÇë] 2026Äê8ÔÂ25ÈÕ¹ú×ÔÈ»·Å°ñǰͻȻÊÕµ½ÁÐÈëÆÀÉóר¼ÒÓʼþ£¬ÓйØÏµÂ𣿠+25 ľˮ˼¶¹ 2026-08-25 28/1400 2026-08-26 14:53 by draco1987
[»ù½ðÉêÇë] ÄÜ·ñÍ˳ö²ÎÓëµÄÃæÉÏÏîÄ¿½â³ýÏÞÏî +23 koalala 2026-08-24 26/1300 2026-08-26 14:29 by ±¦±´³æ×Ó
[»ù½ðÉêÇë] ÄÄλ¸ßÈËÖÐÁË£¬°Ñ²éѯµ½µÄ½ØÍ¼Ìù³öÀ´ÈÃÎÒ¿´¿´£¬ÈÃÎÒ³¤³¤¼ûʶ +4 yuleib84 2026-08-26 5/250 2026-08-26 13:40 by yuleib84
[»ù½ðÉêÇë] Ϊʲô¹ú×ÔÈ»²»ÄÜÖ±½Ó¹«²¼ +4 bjdxyxy 2026-08-26 4/200 2026-08-26 13:12 by qingmu1201
[»ù½ðÉêÇë] ¿ÆÑй¶ùÌ«ÄÑÁË +21 ÎÒ4´ó°×²Ë 2026-08-20 22/1100 2026-08-26 11:29 by nlgza
[»ù½ðÉêÇë] ÏîÄ¿ÐÅÏ¢ºÍ¾­·ÑÐÅÏ¢ÔÚϵͳÀï¶¼¿ÉÒÔ¿´µ½ÁË +6 wittyboy 2026-08-26 14/700 2026-08-26 10:55 by wittyboy
[»ù½ðÉêÇë] ½ñÌìÎñί»á¿ªÍêÁË£¬Ã÷Ìì³ö½á¹ûÂð +19 angus9576 2026-08-25 23/1150 2026-08-26 10:03 by zp519
[Ö°³¡ÈËÉú] ѧÉúײ¼û¸¨µ¼Ô±ËÍÍâÂô£¬µÚ¶þÌìÈ«°à¶¼³ÁĬÁË +3 ¾¨ÓãÈÚ½ð_Õã½­_É 2026-08-22 3/150 2026-08-26 09:01 by zzuzxg
[»ù½ðÉêÇë] ¹úºÏÏÖÔڲ鲻µ½ÁËÂ𣿠+10 chengyan1220 2026-08-24 20/1000 2026-08-26 08:57 by peasantsprig
[»ù½ðÉêÇë] Ã÷ÌìÓ¦¸Ã¿É²éÁË£¡£¿ +6 chengyan1220 2026-08-23 6/300 2026-08-25 19:45 by zfd97
[»ù½ðÉêÇë] ijЩ»ú¹¹£¬ÒÔЧÂʵÍΪÈÙ£¬ÒÔЧÂʵÍ×÷Ϊ´æÔڸР+9 yuleib84 2026-08-25 10/500 2026-08-25 17:14 by alexon
[»ù½ðÉêÇë] ½ñÈÕ²»·Å°ñ£¿Íø´«¹ú×ÔȻԤ¼Æ 8 Ô 27 Èտɲé½á¹û +17 ҽѧÀÏÄк¢ 2026-08-20 22/1100 2026-08-25 15:36 by ҽѧÀÏÄк¢
[½Ìʦ֮¼Ò] µ¼Ê¦Í²ۣºÎÒÔõô̯ÉÏÁËÕâô¸ö¼«Æ·Ñо¿Éú£¡ +3 ËÕ¶«ÆÂ¶þÊÀ 2026-08-23 3/150 2026-08-25 10:35 by shisan1313
[»ù½ðÉêÇë] ÈÃÎÒÖÐÒ»¸öÃæÉϰɣ¡ +13 ´óƼ1987 2026-08-20 16/800 2026-08-24 10:23 by ̫ɵÁË
[»ù½ðÉêÇë] ¿´À´½ñÌì²»»á·Å°ñÁË£¿ +8 chengyan1220 2026-08-21 11/550 2026-08-21 17:52 by dcqxinyang
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û