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Studies on the structural unit and suspending terminal groups in the quasi‐one‐dimensional periodic system
Author(s) -
Zhu Jin,
Yan JiMin,
Yan DaYu
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560560203
Subject(s) - mndo , extrapolation , chemistry , periodic system , equivalence (formal languages) , statistical physics , terminal (telecommunication) , quantum , computational chemistry , physics , quantum mechanics , molecule , mathematical analysis , mathematics , computer science , pure mathematics , telecommunications , organic chemistry
Quasi‐one‐dimensional periodic systems were investigated by the new proposed extrapolation method. The effect of the selection of the different structural units and their spin states on the periodic system was also studied. A quantum chemical calculation investigation of a 28 quasi‐one‐dimensional periodic system with MNDO ( UHF ) and EHMO / ASED – EHCO / ASED was undertaken. Quantum chemical calculation results with the MNDO ( UHF ) method showed that the proposed new method could be applied in the situation of the more precise semiempirical method. The selection of the different structural units and their spin states do not affect the extrapolated structural unit energy. The energy of suspending terminal group is generally higher for those with a higher bond order. The interaction energy between the suspending terminal groups generally decreases with the chain length. Comparison between the extrapolation results of EHMO / ASED and those from the crystal orbital calculation of EHCO / ASED indicates their equivalence, thus confirming the validity of the proposed method. © 1995 John Wiley & Sons, Inc.