Fourteen conformers of 3-amino-1-propanol as the minima on the potential energy surface are examined at the MP2/6-311＋＋G＊＊ level. Their relative energies calculated at B3LYP, MP3 and MP4 levels of theory indicated...Fourteen conformers of 3-amino-1-propanol as the minima on the potential energy surface are examined at the MP2/6-311＋＋G＊＊ level. Their relative energies calculated at B3LYP, MP3 and MP4 levels of theory indicated that two most stable conformers display the intramolecular OH - N hydrogen bonds. The vertical ionization energies of these conformers calculated with ab initio electron propagator theory in the P3/aug-cc-pVTZ approximation are in agreement with experimental data from photoelectron spectroscopy. Natural bond orbital analyses were used to explain the differences of IEs of the highest occupied molecular ortibal of conformers. Combined with statistical mechanics principles, conformational distributions at various temperatures are obtained and the temperature dependence of photoelectron spectra is interpreted.展开更多
The dynamic interaction between moving vehicles and two-span continuous guideway was discussed. With the consideration of the magnetic levitation system, the maglev vehicle/guideway dynamic interaction model was devel...The dynamic interaction between moving vehicles and two-span continuous guideway was discussed. With the consideration of the magnetic levitation system, the maglev vehicle/guideway dynamic interaction model was developed. Numerical simulation was performed to understand dynamic characteristics of the guideway used in practice. The results show that vehicle speed, span length and primary frequency of the guideway have an important influence on the dynamic responses of the guideway and there is no distinct trend towards resonance vibration when fl equals 1.0. The definite way is to control the impact coefficient and acceleration of the guideway. The conclusions can serve the design of high speed maglev guideway.展开更多
Density functional theory B3LYP method with 6-31＋＋G＊＊ basis was used to optimize the geometries of the ground states for 1,2,3-triazine-（H2O）n（n=1,2,3） complexes. All calculations indicate that the 1,2,3- tria...Density functional theory B3LYP method with 6-31＋＋G＊＊ basis was used to optimize the geometries of the ground states for 1,2,3-triazine-（H2O）n（n=1,2,3） complexes. All calculations indicate that the 1,2,3- triazine-water complexes in the ground states have strong hydrogen-bonding interaction, and the complex having a N… .H-O hydrogen bond and a chain of water molecules which is terminated by a O. … .H-C hydrogen bond is the most stable. The H-O stretching modes of complexes are red-shifted relative to that of the monomer. In addition, the Natural bond orbit （NBO） analysis indicates that the intermolecular charge transfer between 1,2,3-triazine and water is 0.0222e, 0.0261e and 0.0273e for the most stable 1：1, 1：2 and 1：3 complexes, respectively. The first singlet （n, π＊） vertical excitation energy of the monomer 1,2,3-triazine and the hydrogen-bonding complexes of 1,2,3-triazine-（H2O）n were investigated by time-dependent density functional theory.展开更多
The double pulse sources （DPS） method is presented for linear track estimation in this work. In the field of noise identification of underwater moving target, the Doppler will distort the frequency and amplitude of ...The double pulse sources （DPS） method is presented for linear track estimation in this work. In the field of noise identification of underwater moving target, the Doppler will distort the frequency and amplitude of the radiated noise. To eliminate this, the track estimation is necessary. In the DPS method, we first estimate bearings of two sinusoidal pulse sources installed in the moving target through baseline positioning method. Meanwhile, the emitted and recorded time of each pulse are also acquired. Then the linear track parameters will be achieved based on the geometry pattern with the help of double sources spacing. The simulated results confirm that the DPS improves the performance of the previous double source spacing method. The simulated experiments were carried out using a moving battery car to further evaluate its performance. When the target is 40-60m away, the experiment results show that biases of track azimuth and abeam distance of DPS are under 0.6° and 3.4m, respectively. And the average deviation of estimated velocity is around 0.25m/s.展开更多
基金This work was supported by the Province Natural Science Foundation of Henan （No.082300410030）, the Foundation of Henan Educational Committee （No.2011A140015）, and the Doctoral Research Pund of Henan Normal University （No.525449）.
文摘Fourteen conformers of 3-amino-1-propanol as the minima on the potential energy surface are examined at the MP2/6-311＋＋G＊＊ level. Their relative energies calculated at B3LYP, MP3 and MP4 levels of theory indicated that two most stable conformers display the intramolecular OH - N hydrogen bonds. The vertical ionization energies of these conformers calculated with ab initio electron propagator theory in the P3/aug-cc-pVTZ approximation are in agreement with experimental data from photoelectron spectroscopy. Natural bond orbital analyses were used to explain the differences of IEs of the highest occupied molecular ortibal of conformers. Combined with statistical mechanics principles, conformational distributions at various temperatures are obtained and the temperature dependence of photoelectron spectra is interpreted.
基金The National High Technology Research and Development Program(863)of China(No.863CF-G0403-01)
文摘The dynamic interaction between moving vehicles and two-span continuous guideway was discussed. With the consideration of the magnetic levitation system, the maglev vehicle/guideway dynamic interaction model was developed. Numerical simulation was performed to understand dynamic characteristics of the guideway used in practice. The results show that vehicle speed, span length and primary frequency of the guideway have an important influence on the dynamic responses of the guideway and there is no distinct trend towards resonance vibration when fl equals 1.0. The definite way is to control the impact coefficient and acceleration of the guideway. The conclusions can serve the design of high speed maglev guideway.
文摘Density functional theory B3LYP method with 6-31＋＋G＊＊ basis was used to optimize the geometries of the ground states for 1,2,3-triazine-（H2O）n（n=1,2,3） complexes. All calculations indicate that the 1,2,3- triazine-water complexes in the ground states have strong hydrogen-bonding interaction, and the complex having a N… .H-O hydrogen bond and a chain of water molecules which is terminated by a O. … .H-C hydrogen bond is the most stable. The H-O stretching modes of complexes are red-shifted relative to that of the monomer. In addition, the Natural bond orbit （NBO） analysis indicates that the intermolecular charge transfer between 1,2,3-triazine and water is 0.0222e, 0.0261e and 0.0273e for the most stable 1：1, 1：2 and 1：3 complexes, respectively. The first singlet （n, π＊） vertical excitation energy of the monomer 1,2,3-triazine and the hydrogen-bonding complexes of 1,2,3-triazine-（H2O）n were investigated by time-dependent density functional theory.
文摘The double pulse sources （DPS） method is presented for linear track estimation in this work. In the field of noise identification of underwater moving target, the Doppler will distort the frequency and amplitude of the radiated noise. To eliminate this, the track estimation is necessary. In the DPS method, we first estimate bearings of two sinusoidal pulse sources installed in the moving target through baseline positioning method. Meanwhile, the emitted and recorded time of each pulse are also acquired. Then the linear track parameters will be achieved based on the geometry pattern with the help of double sources spacing. The simulated results confirm that the DPS improves the performance of the previous double source spacing method. The simulated experiments were carried out using a moving battery car to further evaluate its performance. When the target is 40-60m away, the experiment results show that biases of track azimuth and abeam distance of DPS are under 0.6° and 3.4m, respectively. And the average deviation of estimated velocity is around 0.25m/s.
