Znn3bq.jpeg
²é¿´: 1348  |  »Ø¸´: 11
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

mengsk

½ð³æ (ÖøÃûдÊÖ)

[ÇóÖú] I-µÄÎüÊÕ¹âÆ×

ÇëÎÊI-µÄÎüÊÕ¹âÆ×Ôõô¼ÆË㣿ÎÒÓÃTD-DFT£¬ØÍÊÆ»ù×éLanl2dz£¬½á¹ûÊÇ119 nm£¬¶øÎÄÏ×ÖС°I- Ë®ÈÜÒºÔÚ193ºÍ226 nm³ÊÏÖË«ÎüÊÕ·å, Ħ¶ûÎü¹âϵÊý·Ö±ðΪ1.42¡Á104ºÍ1.34¡Á104 L¡¤mol-1¡¤cm-1¡±¡£
ÇëÎÊӦѡÓÃʲô·½·¨ºÍ»ù×éÄܾÍÉ¢³ö׼ȷµÄI-µÄÎüÊÕ¹âÆ×¡£
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

Gaussian Á¿×Ó»¯Ñ§ºÍ¼ÆË㻯ѧ

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

·Ü¶·ÖеÄСľ³æ
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

mengsk

½ð³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
8Â¥: Originally posted by ¿¨¿ª·¢·¢ at 2013-11-28 11:18:09
Äã¿ÉÒÔÊÔÊÔcc-pvdz-pp£¬»ù×éÔÚhttps://bse.pnl.gov/bse/portal¿ÉÒÔÏÂÔØ¡£
¶øÇÒnstates²»ÐèҪ̫¶à
DFTµÄ·½·¨http://pcss.xmu.edu.cn/old/users/xlu/group/download/tddft/ct700187z.pdf
Õâ±ßÒ²¸ø³öÁ˲âÊÔ¡£

ÊÂ ...

ÎÒµÄÌåϵ°üº¬Ò»¸ö44¸öÔ­×ÓµÄÓлúÎï·Ö×Ó£¬²»ÖªµÀ¿É·ñÅܵö¯
·Ü¶·ÖеÄСľ³æ
9Â¥2013-11-29 10:54:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 12 ¸ö»Ø´ð

mengsk

½ð³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by ptf6 at 2013-11-25 17:10:35
¿¼ÂÇÈܼÁÁËÂ

¿¼ÂÇÁËÈܼÁЧӦ£¬ºÍÕæ¿ÕÖв¶à£¬1¸ö²¨ÊýÄÚ¡£
»á²»»áÊÇØÍÊÆ»ù×éµÄÎÊÌ⣿
·Ü¶·ÖеÄСľ³æ
3Â¥2013-11-25 20:03:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¿¨¿ª·¢·¢

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

Ab Initio Amateur

¡ï ¡ï
gmy1990: ½ð±Ò+2 2013-11-26 20:08:15
¸Ð¾õ»ù×éС£¬Ðé¹ìµÀµÄÐÅÏ¢ÓпÉÄܲ»³ä·Ö£¬¼¤·¢Ì¬»á²»×¼¡£ÁíÍâExcµÄѡȡ²»ÖªµÀÇé¿öÈçºÎ¡£

ÎÒÒ²²Å¿ªÊ¼×ötd£¬Íû¸÷λ¸ßÊÖ¶à¶àÖ¸µ¼¡£
²»Ò»¶¨¹ÒÔÚÂÛ̳£¬¼ÆËãÎÊÌâÎÊÌâ»¶Ó­ÁôÑÔ¡£
4Â¥2013-11-26 11:48:52
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

mengsk

½ð³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
4Â¥: Originally posted by ¿¨¿ª·¢·¢ at 2013-11-26 11:48:52
¸Ð¾õ»ù×éС£¬Ðé¹ìµÀµÄÐÅÏ¢ÓпÉÄܲ»³ä·Ö£¬¼¤·¢Ì¬»á²»×¼¡£ÁíÍâExcµÄѡȡ²»ÖªµÀÇé¿öÈçºÎ¡£

ÎÒÒ²²Å¿ªÊ¼×ötd£¬Íû¸÷λ¸ßÊÖ¶à¶àÖ¸µ¼¡£

Ñ¡ÁË10¸ö¼¤·¢Ì¬¡£
ÄÇÄã¸øÍÆ¼ö¸ö´óµãµÄ»ù×é°É
·Ü¶·ÖеÄСľ³æ
5Â¥2013-11-27 09:40:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Çóµ÷¼Á +8 Ñ©·ê¶¬ 2026-04-10 8/400 2026-04-10 11:34 by wp06
[¿¼ÑÐ] ²ÄÁϸ´ÊÔÇóµ÷¼Á +20 xhhdjdjsjks 2026-04-09 20/1000 2026-04-10 10:25 by ËïСС12457
[¿¼ÑÐ] 280Çóµ÷¼Á +11 Àîrien 2026-04-04 11/550 2026-04-10 10:11 by 314126402
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÖÐũ΢ÉúÎ288·Ö£¬ÈýÄêʵÑé¾­Àú +10 ´úfish 2026-04-09 10/500 2026-04-10 09:49 by potatoÃÃ
[¿¼ÑÐ] 22408 366·Ö£¬±¾¿Æ211£¬Ò»Ö¾Ô¸Î÷¹¤´ó +3 Rubt 2026-04-09 3/150 2026-04-10 09:38 by liuhuiying09
[¿¼ÑÐ] 285Çóµ÷¼Á +9 AZMK 2026-04-07 10/500 2026-04-09 10:29 by СÎïÀí»¯Ñ§
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷ÄÏ´óѧÉúÎïѧѧ˶344 ÇóÉúÎïѧÏà¹Øµ÷¼Á/ÉúÎïÓëÒ½Ò© +7 ³¬È˲»»á·É@ 2026-04-08 7/350 2026-04-09 09:35 by gong120082
[¿¼ÑÐ] 334Çóµ÷¼Á +16 Riot2025 2026-04-08 17/850 2026-04-09 09:28 by wdyheheeh
[¿¼ÑÐ] 266µ÷¼Á +8 daya sun 2026-04-07 9/450 2026-04-08 20:27 by yutian743
[¿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] Ò»Ö¾Ô¸Ö£ÖÝ´óѧ085600Çóµ÷¼Á +21 ³ÔµÄ²»ÉÙ 2026-04-05 24/1200 2026-04-08 16:47 by sunhuadong
[¿¼ÑÐ] 344Çóµ÷¼Á +11 κ×Óper 2026-04-07 11/550 2026-04-07 23:01 by JourneyLucky
[¿¼ÑÐ] 0817»¯Ñ§¹¤³ÌÓë¼¼ÊõÇóµ÷¼Á£¬Ò»Ö¾Ô¸Öк£Ñó319 +14 lv945 2026-04-04 14/700 2026-04-06 10:20 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Ò»Ö¾Ô¸±±½»´ó²ÄÁϹ¤³Ì×Ü·Ö358Çóµ÷¼Á +6 cs0106 2026-04-05 6/300 2026-04-05 16:34 by imissbao
[¿¼ÑÐ] 344²ÄÁÏÓ뻯¹¤µ÷¼Á +9 µ÷¼ÁÉϰ¶«^ 2026-04-03 9/450 2026-04-04 23:10 by happyddm
[¿¼ÑÐ] 321Çóµ÷¼Á +6 ÈÏÕæÇóÉÏѧ 2026-04-03 6/300 2026-04-04 19:51 by dongzh2009
[¿¼ÑÐ] µ÷¼Á +4 ÊÇ¿ÉÀÖ²»ÊÇ¿ÉÀÖ 2026-04-04 4/200 2026-04-04 19:41 by ÌÆãå¶ù
[¿¼ÑÐ] ²ÄÁÏ383Çóµ÷¼Á +5 ¹ùÑôÑôÑô³É 2026-04-04 5/250 2026-04-04 19:06 by dongzh2009
[¿¼ÑÐ] Ò»Ö¾Ô¸±±½»´ó²ÄÁϹ¤³Ì×Ü·Ö358 +6 cs0106 2026-04-03 6/300 2026-04-04 11:20 by w_xuqing
[¿¼ÑÐ] һ־Ը˫·Ç085502£¬267·Ö£¬¹ýËļ¶Çóµ÷¼Á +3 ÔÙæҲҪ³Ô·¹°¡ 2026-04-03 3/150 2026-04-04 05:03 by gswylq
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û