The selected-state probabilities of collinear ion-pair formation process Na+I2→Na++I2-on Aten-Laming-Los two-State potential energy surface have been calculated by using LCAC-SW method. The results show that reaction...The selected-state probabilities of collinear ion-pair formation process Na+I2→Na++I2-on Aten-Laming-Los two-State potential energy surface have been calculated by using LCAC-SW method. The results show that reaction probabilities are oscillatory with collision energy; the threshold energy of this ioniZation reaction is 2.8 ev, which is in modest agreement with experimental result.展开更多
Upon the Liu, Siegbahn, Truhlar, Horowitz (LSTH) potential energy surface, the reaction probabilities of the three dimensional (3 D) state to state H+H 2( υ, j )→H 2( υ′, j′) +H reaction are calculated with the l...Upon the Liu, Siegbahn, Truhlar, Horowitz (LSTH) potential energy surface, the reaction probabilities of the three dimensional (3 D) state to state H+H 2( υ, j )→H 2( υ′, j′) +H reaction are calculated with the linear combination of arrangement channels scattering wavefunction (LCAC SW) method. In the calculation, the vibration function of H 2 and the radial propagating wave functions are expanded by the real Gauss functions. The calculated threshold energy and the resonating structure are consistent with the results of the accurate quantum scattering calculations, which shows the accuration, simplicity and practicability of the LCAC SW method.展开更多
Quantum reactive scattering theory can describe quantum effects in chemical reaction processes such as tunneling, resonance and so on, while classical, semi-classical or qua-siclassical scattering theories cannot work...Quantum reactive scattering theory can describe quantum effects in chemical reaction processes such as tunneling, resonance and so on, while classical, semi-classical or qua-siclassical scattering theories cannot work. Quantum reactive scattering theory includes the close-coupled differential equation (CCDE) method and the algebra equation method. The former is very complicated; moreover, the matching work between transition展开更多
LCAC-SW method has been extended to study the reaction dynamics for ion-pair formation processes. M+ X2→Mt + X2 reaction system involves two potential energy surfaces, i.e., the covalence state (M + X2) and the ionic...LCAC-SW method has been extended to study the reaction dynamics for ion-pair formation processes. M+ X2→Mt + X2 reaction system involves two potential energy surfaces, i.e., the covalence state (M + X2) and the ionic state (M + X2) and their crossing effect. The working equations for calculating state-to-state probability have been derived based on the above two-state model, Satisfied results d collinear state-to-state probabilities for K+ I2 → K+ + I2 ion-pair formation system have been obtained.展开更多
An extended LCAC\|SW(Linear Combination of Arrangement Channels\|Scattering Wavefunction) quantum scattering dynamic method combined with \%ab initio\% quantum chemical calculations has been used to study the formatio...An extended LCAC\|SW(Linear Combination of Arrangement Channels\|Scattering Wavefunction) quantum scattering dynamic method combined with \%ab initio\% quantum chemical calculations has been used to study the formation mechanism of the resonance states for ion\|pair formation reaction Na+I\-2 Na\+++I\+-\-2. Resonance energy and width or lifetime for the first resonance peak were calculated. Resonance can be identified to Feshbach resonance and the physical interpretation was given.展开更多
文摘The selected-state probabilities of collinear ion-pair formation process Na+I2→Na++I2-on Aten-Laming-Los two-State potential energy surface have been calculated by using LCAC-SW method. The results show that reaction probabilities are oscillatory with collision energy; the threshold energy of this ioniZation reaction is 2.8 ev, which is in modest agreement with experimental result.
文摘Upon the Liu, Siegbahn, Truhlar, Horowitz (LSTH) potential energy surface, the reaction probabilities of the three dimensional (3 D) state to state H+H 2( υ, j )→H 2( υ′, j′) +H reaction are calculated with the linear combination of arrangement channels scattering wavefunction (LCAC SW) method. In the calculation, the vibration function of H 2 and the radial propagating wave functions are expanded by the real Gauss functions. The calculated threshold energy and the resonating structure are consistent with the results of the accurate quantum scattering calculations, which shows the accuration, simplicity and practicability of the LCAC SW method.
文摘Quantum reactive scattering theory can describe quantum effects in chemical reaction processes such as tunneling, resonance and so on, while classical, semi-classical or qua-siclassical scattering theories cannot work. Quantum reactive scattering theory includes the close-coupled differential equation (CCDE) method and the algebra equation method. The former is very complicated; moreover, the matching work between transition
基金Project supported by the National Natural Science Foundation of China (No.29673026)the Ph. Doctoral Foundation of the State Education Committee of China.
文摘LCAC-SW method has been extended to study the reaction dynamics for ion-pair formation processes. M+ X2→Mt + X2 reaction system involves two potential energy surfaces, i.e., the covalence state (M + X2) and the ionic state (M + X2) and their crossing effect. The working equations for calculating state-to-state probability have been derived based on the above two-state model, Satisfied results d collinear state-to-state probabilities for K+ I2 → K+ + I2 ion-pair formation system have been obtained.
文摘An extended LCAC\|SW(Linear Combination of Arrangement Channels\|Scattering Wavefunction) quantum scattering dynamic method combined with \%ab initio\% quantum chemical calculations has been used to study the formation mechanism of the resonance states for ion\|pair formation reaction Na+I\-2 Na\+++I\+-\-2. Resonance energy and width or lifetime for the first resonance peak were calculated. Resonance can be identified to Feshbach resonance and the physical interpretation was given.
