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ÔÚËãNi2+µÄ×ÔÐýÔÊÐíµÄd-dԾǨ (8¸öd µç×Ó, ÈýÖØÌ¬-ÈýÖØÌ¬Ô¾Ç¨),Õâ¸öÓ¦¸ÃÊÇ×ÔÐýÔÊÐíµÄԾǨ. ԾǨµÄÕñ×ÓÇ¿¶È¿ÉÒÔ¸ù¾Ý¹«Ê½Ëã: f01=2/3*(E1-E0)*(|<2.1|DMX|1.1>|²+|<2.1|DMY|1.1>|²+|<2.1|DMZ|1.1>|² ![]() DMXÊÇXÖáµÄtransition dipole moment. µ«ÊÇËùÓеÄDMX,DMY,DMZ¶¼ÊÇ0,ԾǨµÄÕñ×ÓÇ¿¶ÈÒ²ÊÇ0.Õâ¸ö×ÔÐýÔÊÐíµÄԾǨ, Ôõô»áÕñ×ÓÇ¿¶ÈΪ0ÄØ? ÒÔÏÂΪÊäÈëÎļþ, 5¸ö3d¹ìµÀºÍ8¸ö3dµç×Ó: geometry={ 1 atom Ni 0.000000 0.000000 0.000000 } basis=VDZ {hf wf,26,1,2 print,orbitals} {casscf closed,3,2,2,0,2,0,0,0 occ,5,2,2,1,2,1,1,0 wf,26,1,2 state 1 wf,26,4,2 state 3 wf,26,6,2 state 3 wf,26,7,2 state 3 print,orbitals} {table,trdmx,trdmy,trdmz} Êä³öµÄÁбí: TRDMX TRDMY TRDMZ 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ........... ...........È«ÊÇ0 |
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beefly
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gmy1990: ½ð±Ò+3 2013-11-10 19:49:52
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
gmy1990: ½ð±Ò+3 2013-11-10 19:49:52
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tiechong
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tiechong
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5Â¥2013-11-07 07:09:24
gmy1990
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tiechong
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7Â¥2013-11-07 23:29:30
virtualzx
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gmy1990: ½ð±Ò+3 2013-11-10 19:50:07
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