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Ab initio Calculation of Intermolecular dispersion energy and Induction energy of Nitramide Dimer

Chinese Journal of Chemistry 2004年第11期22卷 1377-1381页

作者：宋华杰肖鹤鸣董海山Institute of Chemical Materials China Academy of Engineering Physics Mianyang Sichuan 621900 China 黄奕刚Institute of Chemical Materials China Academy of Engineering Physics Mianyang Sichuan 621900 China 龙新平Institute of Chemical Materials China Academy of Engineering Physics Mianyang Sichuan 621900 China 汤业鹏Institute of Chemical Materials China Academy of Engineering Physics Mianyang Sichuan 621900 China Department of Chemistry Nanjing University of Science and Technology Nanjing Jiangsu 210094 China Institute of Chemical Materials China Academy of Engineering Physics Mianyang Sichuan 621900 China

The dispersion energies, induction energies and their exchange counterparts (exchange-dispersion and ex-change-induction energies) between two interacting nitramide molecules at several separations are derived based upon symmetry-adapted perturbation theory (SAPT). The results show that (1) the effect of intramonomer electron correlation on dispersion energies and induction energies for nitramide dimer system is remarkable especially in the region near the van der Waals minimum distance (0.42 nm). (2) At smaller separations the dispersion energies and the induction energies are largely quenched by their exchange counterparts, and this case in induction interaction is much more remarkable than in dispersion interaction. (3) Since at shorter distances there exists the strong short-range interaction due to electron transfer which quickly decays and even disappears at larger separations, the two different R-dependency formulae of induction energies were found: one is ca. R-12.7 at short distances, and the other ca. R-7.0 at large separations. The latter R-dependency is similar to that (ca. R-7.2) of dispersion. (4) In the case of strong polar interaction existing in nitramide dimer, the true induction correlation terms of higher order than t(22)indE may be important.

关键词： dispersion energy induction energy nitramide dimer symmetry-adapted perturbation theory

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