The coupled cluster theory\ is applied to calculate the anion neutral potential of ArCl -. A scheme for constructing a very efficient basis set is proposed based on theoretical consideration. The basis set is Aug cc p...The coupled cluster theory\ is applied to calculate the anion neutral potential of ArCl -. A scheme for constructing a very efficient basis set is proposed based on theoretical consideration. The basis set is Aug cc pVQZ (moved g functions) containing { 3s3p2d1f } bond functions. Detail CCSD(T) calculations on ArCl - give a global potential minimum with a well depth -61.17 meV at the position R =0.371 nm. This is in good agreement with experiment, especially with the piecewise Morse Switching function van der Waals (MSV) potential to fit the zero electron kinetic energy spectroscopy of the ArCl - anion. The spectroscopy is observed by Lawrence Berkeley National Laboratory.展开更多
This work deals with the dependence of the z-average mean-square radius of gyration (<R 2> z) on the degree of branching(DB) for highly branched copolymers made from the one-pot cocondensation of AB 2 and AB mon...This work deals with the dependence of the z-average mean-square radius of gyration (<R 2> z) on the degree of branching(DB) for highly branched copolymers made from the one-pot cocondensation of AB 2 and AB monomers. A new expression of the degree of branching has been derived. The DB monotonously increases with increasing A group conversion and the fraction of AB 2 monomers. The value of DB calculated in accordance with our formula is lower than that given by Frey and coworkers. Howerver, when the reaction approaches completion, our expression of the degree of branching degenerates into the equation reported by Frey. Furthermore, the z-average mean-square of gyration of the resulting copolymer in the Θ state has been derived on the basis of the classical work developed by Stockmayer, Gordon, Li and Ba. The relationship between DB and <R 2> z is illustrated by numerical results. The z-average mean-square radius of gyration of the copolymer with a certain weight-average molecular weight monotonously decreases with increasing the degree of branching.展开更多
用密度泛函理论(DFT)和QCISD(quadratic configuration interaction with single and double excitations)方法研究了类锗烯H2GeClMgCl在气相和五种溶剂中的构型与异构化反应.结果表明,类锗烯H2GeClMgCl有三种平衡构型.其中p-配合物型...用密度泛函理论(DFT)和QCISD(quadratic configuration interaction with single and double excitations)方法研究了类锗烯H2GeClMgCl在气相和五种溶剂中的构型与异构化反应.结果表明,类锗烯H2GeClMgCl有三种平衡构型.其中p-配合物型构型能量最低,是其存在的主要构型.讨论了溶剂效应对结构、能量与异构化反应的影响.计算模拟了最稳定构型的红外光谱.展开更多
文摘The coupled cluster theory\ is applied to calculate the anion neutral potential of ArCl -. A scheme for constructing a very efficient basis set is proposed based on theoretical consideration. The basis set is Aug cc pVQZ (moved g functions) containing { 3s3p2d1f } bond functions. Detail CCSD(T) calculations on ArCl - give a global potential minimum with a well depth -61.17 meV at the position R =0.371 nm. This is in good agreement with experiment, especially with the piecewise Morse Switching function van der Waals (MSV) potential to fit the zero electron kinetic energy spectroscopy of the ArCl - anion. The spectroscopy is observed by Lawrence Berkeley National Laboratory.
文摘This work deals with the dependence of the z-average mean-square radius of gyration (<R 2> z) on the degree of branching(DB) for highly branched copolymers made from the one-pot cocondensation of AB 2 and AB monomers. A new expression of the degree of branching has been derived. The DB monotonously increases with increasing A group conversion and the fraction of AB 2 monomers. The value of DB calculated in accordance with our formula is lower than that given by Frey and coworkers. Howerver, when the reaction approaches completion, our expression of the degree of branching degenerates into the equation reported by Frey. Furthermore, the z-average mean-square of gyration of the resulting copolymer in the Θ state has been derived on the basis of the classical work developed by Stockmayer, Gordon, Li and Ba. The relationship between DB and <R 2> z is illustrated by numerical results. The z-average mean-square radius of gyration of the copolymer with a certain weight-average molecular weight monotonously decreases with increasing the degree of branching.
文摘用密度泛函理论(DFT)和QCISD(quadratic configuration interaction with single and double excitations)方法研究了类锗烯H2GeClMgCl在气相和五种溶剂中的构型与异构化反应.结果表明,类锗烯H2GeClMgCl有三种平衡构型.其中p-配合物型构型能量最低,是其存在的主要构型.讨论了溶剂效应对结构、能量与异构化反应的影响.计算模拟了最稳定构型的红外光谱.
