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ÎÄ/Sobereva First release: 2012-Nov-7
1 Ç°ÑÔ
µçºÉ·Ö½â·ÖÎö(Charge decomposition analysis, CDA)ÊÇ»ùÓÚƬ¶Î¹ìµÀµÄ¸ÅÄîÌá³öµÄÒ»ÖÖ½«·Ö×ÓƬ¶ÎÖ®¼äµçºÉתÒÆ·Ö½âΪ¹ìµÀµÄ¹±Ï×£¬´Ó¶øÄܸüÉîÈëÁ˽âµçºÉתÒƱ¾Öʵķ½·¨¡£Õâ¸ö·½·¨ºÜÓÐÒâÒ壬Èç½ñÒѱ»¹ã·ºÊ¹Óá£ÔÚMultiwfn 2.6°æµ±ÖмÓÈëÁËÕâ¸ö¹¦ÄÜ£¬²¢ÇÒÄܹ»Ö±½Ó»æÖƳö¹ìµÀÏ໥×÷ÓÃͼ¡£±¾ÎĽ«Ïêϸ½éÉÜÕâ¸ö·½·¨µÄÔÀí£¬²¢Í¨¹ýÁ½¸öʵÀý½éÉÜÒ»ÏÂÔÚMultiwfnÖеIJÙ×÷¡£
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2.1 Ƭ¶Î¹ìµÀ
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2.2 CDA¼°Æä¹ãÒ廯
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2.3 ECDA
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C 0. 0. -0.09962
O 0. 0. -1.20782
B 0. 0. 1.5275
H 1.17227 0. 1.79707
H -0.58614 -1.01522 1.79707
H -0.58614 1.01522 1.79707
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O 0. 0. -1.20782
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H 1.17227 0. 1.79707
H -0.58614 -1.01522 1.79707
H -0.58614 1.01522 1.79707
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Orb. Occ. d b d - b r
1 2.000000 -0.000004 0.000000 -0.000004 -0.000001
2 2.000000 0.001119 -0.000023 0.001141 0.000326
3 2.000000 -0.000002 -0.000472 0.000470 0.000313
4 2.000000 -0.013250 -0.000704 -0.012546 -0.005674
5 2.000000 0.041709 -0.003304 0.045013 0.232249
6 2.000000 0.037395 -0.020097 0.057492 0.212242
7 2.000000 -0.000545 0.000645 -0.001190 0.022180
8 2.000000 -0.000545 0.000645 -0.001190 0.022180
9 2.000000 0.171282 0.026887 0.144395 -0.741025
10 2.000000 -0.000565 0.043762 -0.044327 -0.038933
11 2.000000 -0.000565 0.043762 -0.044327 -0.038933
12 0.000000 0.000000 0.000000 0.000000 0.000000
13 0.000000 0.000000 0.000000 0.000000 0.000000
14 0.000000 0.000000 0.000000 0.000000 0.000000
15 0.000000 0.000000 0.000000 0.000000 0.000000
......
51 0.000000 0.000000 0.000000 0.000000 0.000000
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Sum: 22.000000 0.236029 0.091101 0.144928 -0.335075
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ÒÔÉÏÊý¾ÝÖÐr(9)·Ç³£¸º£¬Õâ˵Ã÷¸´ºÏÎï¹ìµÀ9µÄÐγÉʹµÃCOºÍBH3µÄÕ¼¾ÝµÄƬ¶Î¹ìµÀµÄµç×Ӻܴó³Ì¶ÈÉÏ´Ó¶þÕߵĽ»µþÇøÓòÒÆ×ߣ¬´Ó¶ø½µµÍÁ˵ç×Ó»¥³â£¬´ÓÏÂÃæµÄËüµÄ¹ìµÀ²¨º¯ÊýͼÐÎÖÐÒ²¿É¼ûÔÚ½»µþÇøÓòÓиöÃ÷ÏԵĽڵ㡣¶ør(5)ºÍr(6)¶¼ÊDz»Ð¡µÄÕýÖµ£¬Òò´ËËüÃǵÄÐγɵ¼ÖÂÕ¼¾ÝƬ¶Î¹ìµÀµÄµç×ÓÏò½»µþÇøÓòתÒÆÁ˲»ÉÙ£¬¿ÉÒÔÈÏΪÌåÏÖÁËƬ¶Î¼ä³É¼ü¹ìµÀµÄÌØÕ÷£¬´ÓÏÂÃæµÄµÈÖµÃæͼÐÎÖÐÒ²¿É¿´µ½ÕâÁ½¸ö¸´ºÏÎï¹ìµÀ¶¼½ÏºÃµØ¸²¸ÇÁËƬ¶Î¼ä³É¼üÇøÓò£¬¹ÊÓÐÀûÓڳɼü¡£
ÔÚCDAÊý¾ÝºóÃæ½ô½Ó×ÅÊä³öÁËECDA½á¹û£º
Contribution to all occupied complex orbital:
Occupied, virtual orbitals of fragment 1: 680.4179% 8.0678%
Occupied, virtual orbitals of fragment 2: 390.4002% 21.1225%
Contribution to all virtual complex orbital:
Occupied, virtual orbitals of fragment 1: 19.5989% 2291.9394%
Occupied, virtual orbitals of fragment 2: 9.6415% 1678.8403%
PL(1) + CT(1->2) = 0.3920 PL(1) + CT(2->1) = 0.1614
PL(2) + CT(1->2) = 0.4225 PL(2) + CT(2->1) = 0.1928
The net number of electrons obtained by frag.2 = CT(1->2) - CT(2->1) = 0.2306
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ÖµµÃÒ»ÌáµÄÊÇ£¬×öCDA·ÖÎöʱû±ØÒª·ÇµÃ°Ñ¹©µç×ӵIJ¿·Ö¶¨ÒåΪƬ¶Î1¡£Èç¹û½«BH3×÷ΪƬ¶Î1£¬CO×÷ΪƬ¶Î2£¨µ±È»£¬¸´ºÏÎï×ø±êÖÐÒ²Òò´ËBH3µÃÔÚCOÇ°Ã棩£¬Ö»²»¹ý»áʹCDAµÄdºÍbµÄÊýÖµ»¥»»£¬ECDAµÄÊýÖµ±äΪ-0.2306°ÕÁË£¬ÎïÀíÒâÒåû±ä¡£
½ÓÏÂÀ´£¬»á¿´µ½Ò»¸ö²Ëµ¥£¬¸÷Ñ¡ÏÒå²»ÑÔ×ÔÃ÷¡£ÕâÀïÎÒÃÇ¿´¿´¸´ºÏÎï¹ìµÀ9µÄ¾ßÌå³É·Ý¡£Òò´ËÑ¡2£¬ÔÙÊäÈë¹ìµÀ±àºÅ9£¬¾Í»á¿´µ½ÒÔÏÂÄÚÈÝ
Occupation number of orbital 9 of the complex: 2.00000000
Orbital 7 of fragment 1, Occ: 2.00000 Contribution: 25.8447%
Orbital 13 of fragment 1, Occ: 0.00000 Contribution: 1.0800%
Orbital 2 of fragment 2, Occ: 2.00000 Contribution: 57.3121%
Orbital 5 of fragment 2, Occ: 0.00000 Contribution: 14.5589%
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