To investigate the collision processes of proton with the water dimer(H_(2)O)_(2)at 50 e V,the time-dependent density functional theory coupled with molecular dynamics nonadiabatically is applied.Six specific collisio...To investigate the collision processes of proton with the water dimer(H_(2)O)_(2)at 50 e V,the time-dependent density functional theory coupled with molecular dynamics nonadiabatically is applied.Six specific collision orientations with various impact parameters are considered.The reaction channels,the mass distribution and the fragmentation mass spectrum are explored.Among all launched samples,the probability of the channel of non-charge transfer scattering and charge transfer scattering is about 80%,hinting that the probability of fragmentation is about 20%.The reaction channel of proton exchange process 2 is taken as an example to exhibit the detailed microscopic dynamics of the collision process by inspecting the positions,the respective distance,the number of loss of electrons and the evolution of the electron density.The study of the mass distribution and the fragmentation mass spectrum shows that among all possible fragments,the fragment with mass 36 has the highest relative abundance of 65%.The relative abundances of fragments with masses 1,35,and 34are 20%,13%,and 1.5%,respectively.For the total electron capture cross section,the present calculations agree with the available measurements and calculations over the energy range from 50 e V to 12 ke V.展开更多
在DFT-B 3LYP/6-311++G**水平下,求得1H-四唑和2H-四唑与水的二聚体势能面上4种优化几何构型和电子结构。并求得4种四唑单体与水二聚体在B 3LYP/6-311++G**水平下的BSSE分别为:3.95,2.52,2.57和4.03 kJ/m o l,ZPE校正能量分别为7.00,5.2...在DFT-B 3LYP/6-311++G**水平下,求得1H-四唑和2H-四唑与水的二聚体势能面上4种优化几何构型和电子结构。并求得4种四唑单体与水二聚体在B 3LYP/6-311++G**水平下的BSSE分别为:3.95,2.52,2.57和4.03 kJ/m o l,ZPE校正能量分别为7.00,5.27,4.04和5.93 kJ/m o l。经基组叠加误差(BSSE)和零点能校正后,1H-和2H-四唑/水二聚体分子间最大相互作用能为-37.68 kJ/m o l。电荷分布与转移分析表明,二子体系间的电荷转移很少,但接触点上氮原子和氢原子电荷变化较大。由自然键轨道(NBO)分析揭示了分子间相互作用的本质。展开更多
Coherent quantum effects have been confirmed for several biological processes. These processes exist in the environment of a warm wet cell where decoherence can be a serious concern. Here we propose a mechanism whereb...Coherent quantum effects have been confirmed for several biological processes. These processes exist in the environment of a warm wet cell where decoherence can be a serious concern. Here we propose a mechanism whereby quantum coherence may extend through the water matrix of a cell. The model is based on coherent waves of established ultrafast energy transfers in water. Computations based on the model are found to agree with several experimental results and numerical and descriptive predictions are presented. We compute wave speed, ~156 km/s, and wavelength, ~9.3 nm, and determine that these waves retain local coherence. Close agreements are found for the dipole moment of water dimers, results of microwave radiation on yeast, and the Kleiber law of metabolic rates. The theory requires that a spherical cell must have a minimum diameter of ~20 nm to accommodate a standing energy wave. The quantum properties of the modelsuggest that cellular chemistry favors reactions that support perpetuation of the energy waves.展开更多
基金the National Natural Science Foundation of China(Grant Nos.11905160 and 11635003)the 333'project of Jiangsu Province(Grant No.BRA2020327)the Science Foundation of Wuxi Institute of Technology(Grant No.ZK201903).
文摘To investigate the collision processes of proton with the water dimer(H_(2)O)_(2)at 50 e V,the time-dependent density functional theory coupled with molecular dynamics nonadiabatically is applied.Six specific collision orientations with various impact parameters are considered.The reaction channels,the mass distribution and the fragmentation mass spectrum are explored.Among all launched samples,the probability of the channel of non-charge transfer scattering and charge transfer scattering is about 80%,hinting that the probability of fragmentation is about 20%.The reaction channel of proton exchange process 2 is taken as an example to exhibit the detailed microscopic dynamics of the collision process by inspecting the positions,the respective distance,the number of loss of electrons and the evolution of the electron density.The study of the mass distribution and the fragmentation mass spectrum shows that among all possible fragments,the fragment with mass 36 has the highest relative abundance of 65%.The relative abundances of fragments with masses 1,35,and 34are 20%,13%,and 1.5%,respectively.For the total electron capture cross section,the present calculations agree with the available measurements and calculations over the energy range from 50 e V to 12 ke V.
文摘在DFT-B 3LYP/6-311++G**水平下,求得1H-四唑和2H-四唑与水的二聚体势能面上4种优化几何构型和电子结构。并求得4种四唑单体与水二聚体在B 3LYP/6-311++G**水平下的BSSE分别为:3.95,2.52,2.57和4.03 kJ/m o l,ZPE校正能量分别为7.00,5.27,4.04和5.93 kJ/m o l。经基组叠加误差(BSSE)和零点能校正后,1H-和2H-四唑/水二聚体分子间最大相互作用能为-37.68 kJ/m o l。电荷分布与转移分析表明,二子体系间的电荷转移很少,但接触点上氮原子和氢原子电荷变化较大。由自然键轨道(NBO)分析揭示了分子间相互作用的本质。
文摘Coherent quantum effects have been confirmed for several biological processes. These processes exist in the environment of a warm wet cell where decoherence can be a serious concern. Here we propose a mechanism whereby quantum coherence may extend through the water matrix of a cell. The model is based on coherent waves of established ultrafast energy transfers in water. Computations based on the model are found to agree with several experimental results and numerical and descriptive predictions are presented. We compute wave speed, ~156 km/s, and wavelength, ~9.3 nm, and determine that these waves retain local coherence. Close agreements are found for the dipole moment of water dimers, results of microwave radiation on yeast, and the Kleiber law of metabolic rates. The theory requires that a spherical cell must have a minimum diameter of ~20 nm to accommodate a standing energy wave. The quantum properties of the modelsuggest that cellular chemistry favors reactions that support perpetuation of the energy waves.
