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sunxiuxin(½ð±Ò+2): 2010-11-28 19:33:22
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¸øÄã¸öÀý×Ó£¬Äã¶Ô±ÈһϿ´ÊDz»ÊǹìµÀÕ¼¾ÝÊý£¨Occupancy£© Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H5NO3) 1. BD ( 1) O 1 - C 2 1.99330 -0.96491 246(v),237(v),230(v),235(g) 2. BD ( 1) O 1 - H 15 1.98773 -0.79154 234(v),56(v),235(v),55(v) 3. BD ( 1) C 2 - C 3 1.97540 -0.75597 237(g),235(g),240(v),233(v) 239(g),88(v),248(v),171(v) 157(v),232(g),172(v),89(v) 4. BD ( 1) C 2 - N 11 1.98480 -0.88579 133(v),234(g),245(v),239(v) 246(g),71(v) |
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(Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99330) BD ( 1) O 1 - C 2 ( 67.46%) 0.8213* O 1 s( 34.17%)p 1.92( 65.76%)d 0.00( 0.08%) 0.0000 0.5843 -0.0144 -0.0031 -0.0001 0.7395 -0.0149 -0.0013 -0.0021 0.3325 -0.0025 0.0029 0.0016 0.0000 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 0.0203 -0.0156 ( 32.54%) 0.5705* C 2 s( 24.50%)p 3.07( 75.27%)d 0.01( 0.23%) -0.0003 0.4943 -0.0253 0.0016 -0.0019 -0.7862 0.0338 0.0090 0.0118 -0.3646 0.0143 0.0055 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0319 0.0000 0.0000 0.0261 -0.0249 OccupancyÊǹìµÀÉϵĵç×ÓÊý£¬°Ù·Ö±È˵Ã÷µÄÊǼüµÄ¼«ÐÔ£¬ O£¬67.46%£» C£¬ 32.54% Ò²¾ÍÊÇÄãµÄ±íÖеİٷֱȣ¬ Äã¿ÉÒÔ°ÑÎÄÕµijö´¦Ìù³öÀ´¡£ |
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