The potential energy surface of gaseous deprotonated arginine has been systematically in- vestigated by first principles calculations. At the B3LYP/6-31G（d） level, apart from the identification of several stable loc...The potential energy surface of gaseous deprotonated arginine has been systematically in- vestigated by first principles calculations. At the B3LYP/6-31G（d） level, apart from the identification of several stable local structures, a new global minimum is located which is about 6.56 k J/tool more stable than what has been reported. The deprotonated arginine molecule has two distinct forms with the deprotonation at the carboxylate group （COO-）. These two forms are bridged by a very high energy barrier and possess very different IR spectral profiles. Our calculated proton dissociation energy and gas-phase acidity of argi- nine molecule are found to be in good agreement with the corresponding experimental results. The predicted geometries, dipole moments, rotational constants, vertical ionization energies and IR spectra of low energy conformers will be useful for future experimental measurements.展开更多
The classical Ekman theory tells us that the ocean surface current turns to the right(left) side of wind direction with 45° in the north(south) hemisphere,but the observation and research results show that the su...The classical Ekman theory tells us that the ocean surface current turns to the right(left) side of wind direction with 45° in the north(south) hemisphere,but the observation and research results show that the surface current deflexion angle is smaller than 45° in the Arctic and high latitude areas while larger than 45° in the low latitude areas.In order to explain these phenomena,a series of idealized numerical experiments are designed to investigate the influence of vertical viscosity coefficients with different vertical distribution characteristics on the classical and steady Ekman spiral structure.Results show that when the vertical viscosity coefficient decreases with water depth,the surface current deflexion angle is larger than 45°,whereas the angle is smaller than 45° when the vertical viscosity coefficient increases with water depth.So the different observed surface current deflexion angles in low latitude sea areas and the Arctic regions should be attributed to the different vertical distribution characteristics of vertical viscosity coefficients in the upper ocean.The flatness of the Ekman spiral is not equal to one and does not show regular behaviors for the numerical experiments with different distribution of vertical viscosity.However,the magnitudes and directions of volume transport of Ekman spirals are almost the same as the results of classical Ekman theory,i.e.,vertical viscosity coefficient distributions have no effect on the magnitudes and directions of volume transport.展开更多
文摘The potential energy surface of gaseous deprotonated arginine has been systematically in- vestigated by first principles calculations. At the B3LYP/6-31G（d） level, apart from the identification of several stable local structures, a new global minimum is located which is about 6.56 k J/tool more stable than what has been reported. The deprotonated arginine molecule has two distinct forms with the deprotonation at the carboxylate group （COO-）. These two forms are bridged by a very high energy barrier and possess very different IR spectral profiles. Our calculated proton dissociation energy and gas-phase acidity of argi- nine molecule are found to be in good agreement with the corresponding experimental results. The predicted geometries, dipole moments, rotational constants, vertical ionization energies and IR spectra of low energy conformers will be useful for future experimental measurements.
基金supported by the National Natural Science Foundation of China(Grant No.40876015)the Project of Comprehensive Evaluation of Polar Areas on Global and Regional Climate Changes(Grant No.CHINARE2012-04-04)
文摘The classical Ekman theory tells us that the ocean surface current turns to the right(left) side of wind direction with 45° in the north(south) hemisphere,but the observation and research results show that the surface current deflexion angle is smaller than 45° in the Arctic and high latitude areas while larger than 45° in the low latitude areas.In order to explain these phenomena,a series of idealized numerical experiments are designed to investigate the influence of vertical viscosity coefficients with different vertical distribution characteristics on the classical and steady Ekman spiral structure.Results show that when the vertical viscosity coefficient decreases with water depth,the surface current deflexion angle is larger than 45°,whereas the angle is smaller than 45° when the vertical viscosity coefficient increases with water depth.So the different observed surface current deflexion angles in low latitude sea areas and the Arctic regions should be attributed to the different vertical distribution characteristics of vertical viscosity coefficients in the upper ocean.The flatness of the Ekman spiral is not equal to one and does not show regular behaviors for the numerical experiments with different distribution of vertical viscosity.However,the magnitudes and directions of volume transport of Ekman spirals are almost the same as the results of classical Ekman theory,i.e.,vertical viscosity coefficient distributions have no effect on the magnitudes and directions of volume transport.
