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本文用WIGNER-KIRKWOOD微扰展开法来推导分子阻障内旋转配分函数的近似表示式,准确到h[2]项,所得公式只包含两个参量(即分子自由旋转配分函数Qf和势垒高度UO与kT之比值)并可用BESSEL函数来表示,数值计算结果表明,在内旋转转动惯量较大,温度较高这一实用上最为重要的范围内,根据本文中所得公式,对任意的Qf值和U0/kT值,可直接算得阻障势能所产生的熵的修正值(Sir-Srir)/k,比用数值求解法较为简单而准确,如计及微扰展开的高次项,还可以在整个温度范围内取得良好的数值结果。不仅如此,本文所得出的解析公式容易推广到多维运动的情况中去,因此较PITZER的数值求解法具有更普遍的意义。 相似文献
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FRANCK-CONDON FACTORS AND R-CENTROIDS FOR THE GREEN-YELLOW SYSTEM OF LA16O AND LA18O ARE REPORTED. CALCULATION INCLUDES ROTATION-VIBRATION INTERACTION, AND A SIGNIFICANT VARIATION WHEN THE ROTATIONAL QUANTUM NUMBER CHANGES HAS BEEN FOUND. 相似文献
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金属硫氰酸根配合物FeHg(SCN)~4, MnHg(SCN)~4的合成、晶体结 构与非线性光 学性质的研究 总被引:2,自引:0,他引:2
合成了配合物晶体FeHg(SCN)~4和MnHg(SCN)~4。用单晶X射线衍射方法测定了这两个晶体的结构。以尿素为标准样品用粉末晶体倍频1064nm的Nd:YAG激光,测得其倍频光强度分别为:FeHg(SCN)~4,0.6倍于尿素;MnHg(SCN)~4,50倍于尿素,后者显示了作为新的非线性光学材料的发展前景。 相似文献
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M Russo L Sgariglia M D’Angelantonio S S Emmi 《Research on Chemical Intermediates》2004,30(3):253-267
Ionising radiations, employed in a broad range of dose-rate, together with a complex non-linear computation of reaction mechanisms, allow the determination of boundary values of rate constants concerning sorbitylfurfural (SF) reactivity towards a wide series of oxidant and/or virtually harmful radicals. SF reacts with some radicals (H, SO4-˙, CO3-˙, Br2-˙, CH3˙), produced with both pulse and stationary radiolysis in neutral aqueous solution, having electrophilic and/or oxidative behaviour. The rate constants range from diffusional (k = (7-9) × 109 M-1 s-1) to relatively low values (k = 2 × 105 M-1 s-1). The possibility to observe these reactions, by means of radiolytical techniques, is heavily influenced by dose-rate. A relation between the radical E0NHE and their reactivity with SF is hinted. 相似文献
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《Quaestiones Mathematicae》2013,36(1):89-97
In the theory of non-linear smoothers a semigroup of operators has been established, that structures the rank based selectors in a lattice for the purpose of comparison and analysis. The well known upper and lower envelopes of functions can be associated with a pair of operators L and U that allow a similar structure to be defined. The monoid of operators that are compositions of these is established, and the inequalities needed for partially ordering are proved. Some interpretations, analogies and uses are discussed. 相似文献
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