²é¿´: 1491  |  »Ø¸´: 5

xiaoshun1127

½ð³æ (³õÈëÎÄ̳)

[ÇóÖú] ÑõÆøµÄµç×ÓÇ׺ÍÊÆ¼ÆËãÎÊÌâ ÒÑÓÐ1È˲ÎÓë

ÇóÎʼÆËãÑõÆøµÄµç×ÓÇ׺ÍÊÆ
ÏÖÔÚ×ö·¨ÊǼÆËãÁË£¨DFT£¬6-31g(d))ÖÐÐÔ·Ö×ÓºÍÒõÀë×ÓµÄÄÜÁ¿È»ºóÏà¼õ£¨ÒѾ­ÓÃZPEУÕý¹ý£©£¬µ«ÊǺÍÎÄÏ×Öµ³öÈëºÜ´ó£¨ÎÄÏ×Öµ0.43eV£¬¼ÆËã³öÀ´ÓÐ1eV×óÓÒ£©£¬ÒõÀë×ÓµÄÄÜÁ¿Öµ±È½Ï½Ó½üÎÄÏ×Öµ£¬µ«ÊÇÖÐÐÔ·Ö×ӵIJî¾à½Ï´ó£»ÊÔ¹ýºÜ¶à»ù×éºÍ·½·¨»¹ÊDz»¶Ô¡£
²éÔÄÎÄÏ×·¢ÏÖÁËÎÄÏ×Àï˵ÓõķÖ×ÓÄ£ÐÍÊÇO2(X3¡Æg-,Re = 1.2075 A) ºÍO2-(X2¦°g, Re = 1.347A)£¬ËµÑõÆø·Ö×Ó×îÎȶ¨µÄ״̬²»ÊÇ»ù̬£¿Òò´Ë»³ÒɺÍÊäÈëµÄÄ£ÐͲ»¶ÔÓйء£±¾ÈËÐÂÊÖ£¬Çë½Ì´ó¼ÒÕâЩ·ûºÅÊÇʲôÒâ˼£¿ÊDz»ÊDZíʾµç×ÓÅŲ¼¹ìµÀ£¿ÈçºÎ±àдµ½GaussianÊäÈëÎļþÀïÃæ? ÏÈлл´ó¼ÒÁË£¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

wangth0921

Ìú³æ (Ö°Òµ×÷¼Ò)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸ºÀë×ӵļÆËã·Ç³£À§ÄÑ£¬ÒòΪµç×ÓÀëÓòÐԺܴó¡£ÎªµÃµ½½ÏΪ¿É¿¿µÄ½á¹û£¬Ò»°ãÐèÑ¡Óôó»ù×é£¬ÌØ±ðÊÇÒª¼Ódiffuse£¬ÇÒ²ÉÓøßÏà¹ØË®Æ½µÄ¼ÆËãÈçCCSD(T)¡£DFTµÃµ½µÄ½á¹ûͨ³£²»¿É¿¿£¬ÓÐʱÁ¬µç×ÓÇ׺ÍÊÆµÄÕý¸º¶¼»á¸ã´í¡£
2Â¥2011-11-02 20:42:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

quantumor

½ð³æ (ÖøÃûдÊÖ)

¿ìÀÖÍÃ×Ó

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
gmy1990(½ð±Ò+2): 2011-11-03 18:43:05
¼ÈÈ»O2µÄµç×ÓÇ׺ÏÊÆµÄʵÑéÊý¾Ý¶¼ÓÐÁË£¬ÓÖÊÇÒ»¸ö¼òµ¥µÄ·Ö×Ó£¬¸ÉÂïÂ¥Ö÷»¹Òª¼ÆËãÒ»·¬ÄØ£¿Ó¦¸Ã²»ÊÇΪÁ˼ÆËã¶ø¼ÆËã°É¡£
ÀíÂÛ¼ÆËãÒª×öµÄÓ¦¸ÃÊÇʵÑé×ö²»Á˵ÄÊÂÇ飬µ±È»£¬ÔÚ×öÕâÑùµÄÊÂÇéÒÔǰ£¬ÐèÒª½èÖú¹éÄɵķ½·¨½øÐÐÀíÂÛ¼ÆËã·½·¨µÄ¿É¿¿ÐÔÑо¿£¬È»ºóÔÙÈö¿ªÍøÀ´£¬ËÄ´¦²¶Óã²Å¶ÔµÄѽ¡£
Â¥Ö÷µÄ»ù×éÃ÷ÏÔ̫С£¬²»ÄܽϺõØÃèÊöÌåϵµÄÐÔÖÊ£¬ËùÒÔ½á¹û²îÇ¿ÈËÒ⣻¶à¶ÁдÎÄÏ×£¬ÈçChem. Rev. 2002, 102, 231-282£¬ÓúÏÊʵĻù×é×öºÏÊʵÄÊÂÇ飬¶à¶àѧϰ£¬DFTÒ²ÊÇÓÐÓõġ£
DFTÒ²²»Ïñ2Â¥Ëù˵µÄÄÇÑùÒ»ÎÞÊÇ´¦£¬O2µÄµç×ÓÇ׺ÏÊÆÊµÑéÖµÔ¼0.45eV£¬¼ÆËãÖµ¿É¾«È·µ½0.63eV¡£
Ô¸ºÃÔËÓë¿ìÀÖ°éËæÄ㣡
3Â¥2011-11-03 08:55:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xiaoshun1127

½ð³æ (³õÈëÎÄ̳)

лл¥ÉÏ£»
¾ÍÎÒÃÇÒ»¿ªÊ¼µÄÉèÏëÀ´ËµÈ·ÊµÊDz»ÓÃÔÙËãÁË£¬Ö»ÊÇΪÁ˸ãÃ÷°×ÎÄÏ×ÀïÃæÊÇÔõô۵ġ£
»ù×éÊǸ÷ÖÖ¶¼ÊÔ¹ýµÄ£¬Ö®ËùÒÔÌû×ÓÀï˵ÁËÄǸöÊǺÍһƪÎÄÏ×Ò»ÑùµÄ×ö·¨£¬ËûÓÃÕâ¸ö»ù×éºÍDFT£¬ÄÜ×öµ½0.6×óÓÒµÄÑù×Ó£¬µ«ÊÇÎÒÖØ¸´²»³öÀ´£¬Òò´ËºÃÆæËûÊÇÔõô×öµÄ£¿
ÎÄÏײéÔĹýһЩ£¬´ó¸Å¾ÍÊÇ˵ÑõÆø·Ö×Ó×îÎȶ¨µÄ״̬²»ÊÇ»ù̬£¬Õâ¸ö²»Ã÷°×£¿
4Â¥2011-11-03 09:24:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

quantumor

½ð³æ (ÖøÃûдÊÖ)

¿ìÀÖÍÃ×Ó

Èç¹ûÖØ¸´±ðÈ˵ļÆËãÓÐÎÊÌ⣬¾ÍÈ¥¶Á±ðÈ˵ÄÎÄÕ£»
Èç¹û²»ÖªµÀO2µÄÎȶ¨Ì¬¾ÍÈ¥¶Á½á¹¹»¯Ñ§½Ì¿ÆÊé¡£
Ô¸ºÃÔËÓë¿ìÀÖ°éËæÄ㣡
5Â¥2011-11-03 10:20:19
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

mirmir

гæ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

ÓÃADF£¬Ê¹ÓÃPBE·ºº¯¡¢TZP»ù×é¡£
ÓÅ»¯O2ÈýÖØÌ¬£¨ÕâÊÇ»ù̬£©£¬µÃµ½ÄÜÁ¿-9.72177314 eV
È»ºóÔڸýṹ¼ÆËã´ø¸º1µçºÉµÄÄÜÁ¿£º-9.26150626eV
ÄÜÁ¿²î£º0.46eV
6Â¥2014-11-21 10:07:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ xiaoshun1127 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Áº³ÉΰÀÏʦ¿ÎÌâ×é»¶Ó­ÄãµÄ¼ÓÈë +6 һѼѼӴ 2026-03-14 7/350 2026-03-15 22:12 by Winj1e
[¿¼ÑÐ] Ò»Ö¾Ô¸985£¬±¾¿Æ211£¬0817»¯Ñ§¹¤³ÌÓë¼¼Êõ319Çóµ÷¼Á +3 Liwangman 2026-03-15 3/150 2026-03-15 18:16 by JourneyLucky
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á £¬Áù¼¶Òѹý£¬ÓпÆÑо­Àú +4 êØÎõÙâ 2026-03-15 4/200 2026-03-15 18:01 by JourneyLucky
[¿¼ÑÐ] 0703 ÎïÀí»¯Ñ§µ÷¼Á +3 ÎÒ¿ÉÒÔÉϰ¶µÄ¶Ô 2026-03-13 3/150 2026-03-15 17:32 by СÎïÀí»¯Ñ§
[»ù½ðÉêÇë] ÃæÉϺÍÇà»ùÒ»ÑùÏÞ30Ò³²»ºÏÀí +5 wowsunflower 2026-03-10 7/350 2026-03-14 17:21 by kingkocxr
[¿¼ÑÐ] 0703»¯Ñ§Çóµ÷¼Á +5 ºÜÀÏʵÈË 2026-03-09 5/250 2026-03-14 02:57 by JourneyLucky
[¿¼ÑÐ] Çóµ÷¼Á +3 Çå·çÎʳ¤°² 2026-03-09 3/150 2026-03-14 02:15 by JourneyLucky
[¿¼ÑÐ] 333Çóµ÷¼Á +3 ÇòÇò¹ÅÁ¦ 2026-03-09 3/150 2026-03-14 01:57 by JourneyLucky
[¿¼ÑÐ] Çóµ÷¼Á +6 yfihxh 2026-03-09 6/300 2026-03-14 01:18 by JourneyLucky
[»ù½ðÉêÇë] ÓбØÒª¸ü»»É걨¿ÚÂð 20+3 fannyamoy 2026-03-11 3/150 2026-03-14 00:52 by zhanghaozhu
[¿¼ÑÐ] 307Çóµ÷¼Á +7 ³¬¼¶ÒÁ°º´óÍõ 2026-03-10 7/350 2026-03-14 00:49 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷ÄϽ»´ó£¬²ÄÁÏר˶317Çóµ÷¼Á +5 lx8568 2026-03-11 5/250 2026-03-13 21:43 by peike
[¿¼ÑÐ] ¹¤¿Æ£¬Çóµ÷¼Á +3 ÎÒ887 2026-03-11 3/150 2026-03-13 21:39 by JourneyLucky
[¿¼ÑÐ] 329Çóµ÷¼Á +3 miaodesi 2026-03-12 4/200 2026-03-13 20:53 by 18595523086
[¿¼ÑÐ] 285»¯¹¤Ñ§Ë¶Çóµ÷¼Á£¨081700£© +6 ²ñ¿¤Ã¨_ 2026-03-12 6/300 2026-03-13 20:46 by hmn_wj
[¿¼ÑÐ] ¡¾0856¡¿»¯Ñ§¹¤³Ì£¨085602£©313 ·Ö£¬±¾¿ÆÑ§¿ÆÆÀ¹ÀAÀàԺУ»¯Ñ§¹¤³ÌÓ빤ÒÕ£¬³ÏÇóµ÷¼Á +7 СÁõ¿ì¿ìÉϰ¶ 2026-03-11 7/350 2026-03-13 16:06 by ruiyingmiao
[¿¼ÑÐ] 307Çóµ÷¼Á +5 ³¬¼¶ÒÁ°º´óÍõ 2026-03-12 5/250 2026-03-13 15:56 by °ô°ôÇòÊÖ
[¿¼ÑÐ] 308Çóµ÷¼Á +3 ÊÇLupa°¡ 2026-03-12 3/150 2026-03-13 14:30 by Çóµ÷¼Ázz
[¿¼ÑÐ] 289Çóµ÷¼Á +3 ÀîÕþÓ¨ 2026-03-12 3/150 2026-03-13 11:02 by Çóµ÷¼Ázz
[¿¼ÑÐ] ¹¤¿Æ0856ר˶»¯Ñ§¹¤³Ì269Äܵ÷¼ÁÂð +10 ÎÒÏë¶ÁÑÐ11 2026-03-10 10/500 2026-03-13 10:14 by Yuyi.
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û