Znn3bq.jpeg
²é¿´: 1675  |  »Ø¸´: 4

zhugezilong

ľ³æ (ÖøÃûдÊÖ)

[ÇóÖú] ·Ö×Ó¶Ô³ÆÐÔµÄÑ¡ÔñÎÊÌâ

ÎÒ×î½üÏë·ÖÎöÒ»ÏÂÒ»¸ö¶àËữºÏÎïMo6O19µÄ·Ö×Ó¹ìµÀ²¢¼ÆËãÆäÎüÊÕ¹âÆ×¡£Õâ¸ö·Ö×ÓÊǸö-2¼ÛµÄ·Ö×Ó£¬MoÊÇÕý6¼Û£¬OΪ-2¼Û£¬ÊÇÕýÁùÃæÌå½á¹¹£¬·Ö×Ó¶Ô³ÆÐÔΪOh¡£ÔÚÕâ¸ö·Ö×ÓÖÐÆäÖÐÓиöÑõ·Ö×ÓÊÇλÓÚÕýÁùÃæÌåµÄÌåÐÄλÖõģ¬ºÍ6¸öîâ¶¼Óй²¼Û¼ü×÷Óá£
ÎÒÓþ§ÌåcifÎļþѡȡ·Ö×Ó×ø±ê£¬È»ºóÓÃgaussview½«Æä´¦Àí³ÉOh¶Ô³ÆÐÔ£¬²¢ÔÚÓÅ»¯¹ý³ÌÖÐÈÃÆä±£³Ö¶Ô³ÆÐÔ²»±ä£¬ÓÃrb3lyp/3-21G½øÐÐÓÅ»¯£¬µçºÉΪ-2£¬SΪ1£¬½á¹ûÓÅ»¯ºóµÄµÃµ½µÄOh¹¹ÐÍÖдæÔÚÈý¸öÒ»ÑùµÄÐ鯵¡£
                   1                      2                      3
                    T1G                    T1G                    T1G
Frequencies --  -160.3709              -160.3709              -160.3709
Red. masses --    22.9099                22.9099                22.9099
Frc consts  --     0.3472                 0.3472                 0.3472
IR Inten    --     0.0000                 0.0000                 0.0000
Èç¹û°ÑÐ鯵׸±ê¼Óµ½ÓÅ»¯ºóµÄ½á¹¹ÖкóÔÙ½øÐÐÓÅ»¯µÄ»°£¬Ð鯵Ïû³ýÁË£¬µ«ÊÇ·Ö×ӵĶԳÆÐԾʹÓOh±äΪÁËC1¡£Èç¹ûÏÞ¶¨ÎªOh¶Ô³ÆÐԵϰ£¬×ÜÊÇ»á³öÏÖÈý¸öÒ»ÑùµÄÐ鯵¡£
ÎÒÏëÑо¿Õâ¸ö·Ö×ÓµÄÎüÊÕ¹âÆ×ºÍ¼¤·¢Ì¬¡£ÎÒÏëÎÊÏ£¬ÎÒÓ¦¸Ã²ÉÓÃûÓÐÐ鯵µÄC1¶Ô³ÆÐԽṹȥ¼ÆËãTD-DFT£¬»¹ÊÇÓ¦¸Ã²ÉÓôøÓÐÐ鯵µÄOh¶Ô³ÆÐÔ½á¹¹ÄØ£¿
Óа취ÔÚ±£³Ö¸ß¶Ô³ÆÐÔµÄͬʱÀ´Ïû³ýÐ鯵Âð£¿
·Ç³£¸Ðл¡£

Mo6O19½á¹¹

[ Last edited by zhugezilong on 2011-11-18 at 22:09 ]
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

¶Ô³ÆÐÔÏà¹Ø

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

beefly

ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)

µØ¹µÓÍÒ±Á¶×¨¼Ò

¡ï ¡ï ¡ï
gmy1990(½ð±Ò+3): 2011-11-18 22:33:06
ÕâÀïÓÐÈý¸ö¼ò²¢µÄÐéÆµÄ£Ê½£¬¿ÉÄܽá¹ûÔì³ÉÈý¸öģʽµÄ¼òÕý×ø±ê»ìÔÚÒ»Æð£¬½µµÍ¶Ô³ÆÐÔºó£¬Ã¿¸öģʽ¶ÔÓ¦µÄ¶¼²»ÊǼòÕý×ø±ê¡£µ¼Ö´ÓOhһϽµµ½C1¶Ô³ÆÐÔ¡£
Óöµ½ÕâÖÖÎÊÌ⣬Ҫô¸ù¾ÝÕñ¶¯¶¯»­²Â³ö¡°¸É¾»µÄ¡±¼òÕý×ø±ê¡£»òÕßÓô¦Àí¶Ô³ÆÐÔ±È½ÏºÃµÄÆäËü³ÌÐò°ïÖú·ÖÎö£¬±ÈÈçADF¡£
beefly¡¶Î÷̫ƽÑó´óѧÏÖ´úÓ¢ºº´Êµä¡·[bi:fli]Å£ÈâÒ»°ãµØ
2Â¥2011-11-18 22:21:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhugezilong

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by beefly at 2011-11-18 22:21:43:
ÕâÀïÓÐÈý¸ö¼ò²¢µÄÐéÆµÄ£Ê½£¬¿ÉÄܽá¹ûÔì³ÉÈý¸öģʽµÄ¼òÕý×ø±ê»ìÔÚÒ»Æð£¬½µµÍ¶Ô³ÆÐÔºó£¬Ã¿¸öģʽ¶ÔÓ¦µÄ¶¼²»ÊǼòÕý×ø±ê¡£µ¼Ö´ÓOhһϽµµ½C1¶Ô³ÆÐÔ¡£
Óöµ½ÕâÖÖÎÊÌ⣬Ҫô¸ù¾ÝÕñ¶¯¶¯»­²Â³ö¡°¸É¾»µÄ¡±¼òÕý×ø±ê¡£»òÕßÓà ...

·Ç³£¸Ðл¡£ÈçºÎÈ¥¸ù¾ÝÕñ¶¯¶¯»­²Â³ö¸É¾»µÄ¼òÕý×ø±êÄØ£¿ÊDz»ÊDz»ÊǺÜÈÝÒ×ѽ¡£ÁíÍ⣬Èç¹ûÓÃADF½øÐÐÓÅ»¯µÄ½á¹û£¬È»ºóÔÙÓÃgaussianÈ¥¼ÆËãTD-DFT¿ÉÐÐÂ𣬻¹ÊDZØÐë¶¼ÔÚADFÖнøÐмÆËãÁË¡£ÄǵÃÖØÐÂѧADFÁË¡£
3Â¥2011-11-20 13:24:01
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

beefly

ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)

µØ¹µÓÍÒ±Á¶×¨¼Ò

ÏÈÓÃadf×öopt+freq¼ÆË㣬Èç¹ûÌåϵ¶Ô»ù×éµÄÒÀÀµÐÔ²»Ç¿£¬¿ÉÒÔÓÃСһЩµÄ»ù×é¡£µÃµ½¶¨ÐÔÕýÈ·µÄÐéÆµÄ£Ê½ÒԺ󣬳ËÉϸöСµÄÎ»ÒÆÒò×Ó£¬¼Óµ½gaussianÓÅ»¯µÄ½á¹¹ÉÏ£¨¿ÉÄÜÐèÒªµ÷ÕûÔ­×Ó˳Ðò£©
beefly¡¶Î÷̫ƽÑó´óѧÏÖ´úÓ¢ºº´Êµä¡·[bi:fli]Å£ÈâÒ»°ãµØ
4Â¥2011-11-20 23:07:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhugezilong

ľ³æ (ÖøÃûдÊÖ)

·Ç³£¸Ðл¡£ÎÒÊÔÊÔ¿´
5Â¥2011-11-21 13:49:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ zhugezilong µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 290µ÷¼ÁÉúÎï0860 +28 ÍÛ¹þ¹þ£¬¡£ 2026-04-11 31/1550 2026-04-13 01:16 by ÐÒÃâ ..
[¿¼ÑÐ] ²ÄÁϹ¤³Ì281»¹Óе÷¼Á»ú»áÂð +29 xaw. 2026-04-11 30/1500 2026-04-13 00:20 by 1005715100
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á +14 »ý¼«ÏòÉÏ£» 2026-04-10 16/800 2026-04-12 20:02 by gruyclewee
[¿¼ÑÐ] 272·Ö²ÄÁÏ×ÓÇóµ÷¼Á +40 Loy0361 2026-04-10 52/2600 2026-04-12 19:23 by laoshidan
[¿¼ÑÐ] Çóµ÷¼Á +3 θ¾·ÂÎÀÛÁË 2026-04-11 5/250 2026-04-11 14:13 by luhong1990
[¿¼ÑÐ] Çóµ÷¼Á +6 archer.. 2026-04-09 8/400 2026-04-11 10:55 by zhq0425
[¿¼ÑÐ] 300·ÖÇóµ÷¼Á £¨085501»úеר˶£¬±¾¿ÆÑï´ó£© +8 xu@841019 2026-04-11 8/400 2026-04-11 10:46 by qingpingzhu
[¿¼ÑÐ] 22408µ÷¼ÁÇóÖú +7 ì±12 2026-04-09 9/450 2026-04-11 09:23 by ŶŶ123
[¿¼ÑÐ] 344Çóµ÷¼Á +7 ؼ·çѩҹ¹éÈËØ¼ 2026-04-09 7/350 2026-04-10 12:05 by pengliang8036
[¿¼ÑÐ] ²ÄÁÏ»¯¹¤×Ü·Ö334Çóµ÷¼Á +16 Riot2025 2026-04-08 17/850 2026-04-09 20:19 by maddjdld
[¿¼ÑÐ] ¿¼Ñе÷¼Á-²ÄÁÏÀà-284 +28 Ïë»»ÊÖ»ú²»Ïë½âÊ 2026-04-08 28/1400 2026-04-09 20:08 by µ¹Êý321?
[¿¼ÑÐ] 284Çóµ÷¼Á +7 ÈÃÎÒÉϰ¶°É°¢Î÷ 2026-04-09 7/350 2026-04-09 18:59 by haironglove
[¿¼ÑÐ] 332£¬085601Çóµ÷¼Á +12 ydfyh 2026-04-09 14/700 2026-04-09 17:28 by wp06
[ÂÛÎÄͶ¸å] ÇóÖúÎÄÏ×Ô­ÎÄ 10+3 18500821399 2026-04-08 3/150 2026-04-09 16:56 by ±±¾©À³ÒðÈóÉ«
[¿¼ÑÐ] 368»¯Ñ§Çóµ÷¼Á +13 wwwwabcde 2026-04-07 14/700 2026-04-09 14:47 by heaven_jay
[¿¼ÑÐ] 353Çóµ÷¼Á +8 Çç¿ÕÍòÀïair 2026-04-07 8/400 2026-04-09 00:18 by GouQ
[¿¼ÑÐ] 266µ÷¼Á +8 daya sun 2026-04-07 9/450 2026-04-08 20:27 by yutian743
[¿¼ÑÐ] 328Çóµ÷¼Á +4 ghhh88888 2026-04-06 5/250 2026-04-07 14:45 by ghhh88888
[¿¼ÑÐ] ÐŹ¤Ëù11408 340·Ö ±¾¿ÆÎ÷°²½»´ó×Ô¶¯»¯ +3 moontrek 2026-04-06 3/150 2026-04-07 09:56 by chongya
[¿¼ÑÐ] 085100½¨Öþѧ ѰÇó¿çרҵµ÷¼Á Ò»Ö¾Ô¸ÄÏ´ó294·Ö У¼¶Ê¡¼¶¹ú¼Ò¼¶½±ÏîÈô¸É ̤ʵ¿Ï¸É +3 1021075758 2026-04-06 4/200 2026-04-07 09:23 by À¶ÔÆË¼Óê
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û