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
p-t-Butyl-calixarene bonded silica stationary phase(CBS) for high performance liquid chromatography was prepared via condensation reaction on the surface of solid .The stationary phase was characterized by means of el...p-t-Butyl-calixarene bonded silica stationary phase(CBS) for high performance liquid chromatography was prepared via condensation reaction on the surface of solid .The stationary phase was characterized by means of elemental analysis and FTIR. The chromatographic performance of CBS was studied by using disubstituted benzenes as the solutes and methanol-water or methanol-buffer as the mobile phases, and compared with that obtained on CPS and ODS. The results show that the chromrtographic process can proceed in various retention mechanism, such as π-π, hydrogen-bonding, charge-transfer and inclusion complexation, besides hydrophobic interaction.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p-t-Butyl-calixarene bonded silica stationary phase(CBS) for high performance liquid chromatography was prepared via condensation reaction on the surface of solid .The stationary phase was characterized by means of elemental analysis and FTIR. The chromatographic performance of CBS was studied by using disubstituted benzenes as the solutes and methanol-water or methanol-buffer as the mobile phases, and compared with that obtained on CPS and ODS. The results show that the chromrtographic process can proceed in various retention mechanism, such as π-π, hydrogen-bonding, charge-transfer and inclusion complexation, besides hydrophobic interaction.
