共查询到20条相似文献,搜索用时 46 毫秒
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Baumhof P Mazitschek R Giannis A 《Angewandte Chemie (International ed. in English)》2001,40(19):3672-3674
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Classical molecular dynamics simulations (CMDS) have been carried out for gaseous CO(2) starting from the intermolecular potential energy surface. Through calculations for a large number of molecules treated as rigid rotors, various autocorrelation functions (ACFs) are obtained together with probabilities of rotational changes. Those used in the present paper are the ACFs of the center of mass velocity and of the molecular orientation, and the conditional probability of a change of the angular speed. They enable calculations, respectively, of the mass diffusion coefficient, of the infrared (dipolar) band shape including the wings, and of individual line-broadening coefficients. It is shown that these calculations, free of any adjustable parameter, lead to good agreement with measured values. This is expected from previous studies for the mass diffusion coefficient and line-broadening coefficients, but it is, to our knowledge, the first demonstration of the interest of CMDS for the prediction of band wings. The present results thus open promising perspectives for the theoretical treatment of the difficult problem of far wings profiles. 相似文献
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Niemeyer CM Adler M Gao S Chi L 《Angewandte Chemie (International ed. in English)》2000,39(17):3055-3059
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Manders B Sciandrone L Hauck G Kristen MO 《Angewandte Chemie (International ed. in English)》2001,40(21):4006-4007
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Tissot O Gouygou M Dallemer F Daran JC Balavoine GG 《Angewandte Chemie (International ed. in English)》2001,40(6):1076-1078
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Ciufolini MA Valognes D Xi N 《Angewandte Chemie (International ed. in English)》2000,39(14):2493-2495
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Schreiner PR 《Angewandte Chemie (International ed. in English)》2000,39(18):3239-3241
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M.-G. A. Shvekhgeimer 《Chemistry of Heterocyclic Compounds》2003,39(4):405-448
Published data on the synthesis and chemical transformations of 3,4-2H-dihydropyrroles (1-pyrrolines) are analyzed and reviewed for the first time. 相似文献
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Collman JP Boulatov R Jameson GB 《Angewandte Chemie (International ed. in English)》2001,40(7):1271-1274
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Duhme-Klair AK Vollmer G Mars C Fröhlich R 《Angewandte Chemie (International ed. in English)》2000,39(9):1626-1628
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Shimada S Rao ML Hayashi T Tanaka M 《Angewandte Chemie (International ed. in English)》2001,40(1):213-216