Encontrados 4 documentos, a visualizar página 1 de 1
Ab initio theoretical calculation and potential energy surface for ground-state...
Yu, H. G.; Varandas, A. J. C.http://www.sciencedirect.com/science/article/B6TFN-428FKHK-X/1/8c29a614bc84f3a98a0b9cc8a2afcbe4
Dimensionality effects on transition state resonances for H+DH and D+HD reactiv...
Varandas, A. J. C.; Yu, H. G.The transition state resonances of the title reactions have been studied on the accurate double many-body expansion (DMBE) potential energy surface for H3 using two-dimensional (2D) and three-dimensional (3D) time-dependent wave packet propagation methods. It is shown that the resonance energies are strongly associated with the vibrational threshold states of the molecular fragment obtained upon dissociation, b...
Three-Dimensional Time-Dependent Wavepacket Calculation of the Transition State...
Yu, H. G.; Varandas, A. J. C.The transition state resonances of Mu + H2 and Mu + D2 collisions are investigated on the accurate DMBE potential energy surface for H3 using a three-dimensional (3D) time-dependent quantum-mechanical method for total angular momentum J = 0. The discrete variable representation−finite basis representation (DVR−FBR) transform method is used to describe the dynamics in the bending coordinate, while the two stretc...
Three-Dimensional Time-Dependent Wavepacket Calculation of the Transition State...
Yu, H. G.; Varandas, A. J. C.The transition state resonances of Mu + H2 and Mu + D2 collisions are investigated on the accurate DMBE potential energy surface for H3 using a three-dimensional (3D) time-dependent quantum-mechanical method for total angular momentum J = 0. The discrete variable representation−finite basis representation (DVR−FBR) transform method is used to describe the dynamics in the bending coordinate, while the two stretc...
| Financiadores do RCAAP | |||||||
|
|
|
|
|
|
||