Dynamics of the Collinear H+H2 Reaction. I. Probability Density and Flux

McCullough, E. A.; Wyatt, Róbert E.

doi:10.1063/1.1675384

Cited by 292 publications

(101 citation statements)

References 23 publications

(10 reference statements)

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“…Furthermore, this algorithm demands a relatively short computing time to solve the equation for large systems such as those treated here, as compared with other conventional methods. [31][32][33][34][35][36][37][38] It is well known that the wave function (x,tϩ ) is related to (x,t) through…”

Section: ͑23͒mentioning

confidence: 99%

Simulation studies of photon-assisted quantum transport

Yakubo

Shen

1996

Phys. Rev. B

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Direct numerical simulations were performed to investigate conditions for the strong effects of photonassisted quantum transport. Transmission probabilities of incident electrons as Gaussian wave packets were calculated for single-and double-barrier structures irradiated by electromagnetic fields that were focused within a finite region ac . When the period of the ac electromagnetic field is short compared with the time ac , which is the traversal time of the electrons in the region of the applied ac field, the transmission probability can be affected by photon emission and photon absorption. The magnitude of these effects strongly depends on the width ac and the bound-state character of the electrons. These dependences can be understood from the selection rule, which results from the momentum conservation of the electron and photon system. Consequently, we have shown that photon-assisted transport over a single barrier is difficult to achieve in two-dimensional electron-gas devices due to the relatively long screening length. We have demonstrated, however, that the photon-assisted process is significantly enhanced in double-barrier devices due to quasibound-to-extended-state transitions. ͓S0163-1829͑96͒02435-6͔

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Section: ͑23͒mentioning

confidence: 99%

Simulation studies of photon-assisted quantum transport

Yakubo

Shen

1996

Phys. Rev. B

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Section: Introductionunclassified

“…1,13 São computadas as curvas de energia potencial, momento de dipolo e a variação do momento de dipolo em relação às distâncias interatômicas. A simulação da interação da molécula de HCl com pulsos curtos de laser é feita através do formalismo de pacotes de onda, 5,6,17 onde são aplicadas as curvas de potencial e a variação do momento dipolo obtidas pelos cálculos de estrutura eletrônica.…”

Section: Introductionunclassified

“…É necessário conhecê-la para tratar a evolução temporal dos núcleos em diversos tipos de simulação computacional, tanto no emprego do formalismo clássico 4 quanto no do quântico. [5][6][7] Em outras palavras, pode-se dizer que o movimento dos núcleos é guiado pela PES. Na literatura podem ser encontrados diversos estudos acerca da estrutura eletrônica do HCl, 2,3,8 incluindo a análise teórico-experimental do espectro Raman ressonante da camada L do átomo de cloro, 9 assim como do seu momento de dipolo.…”

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Estudo teórico da estrutura eletrônica e da dinâmica induzida por lasers da molécula de HCl

Cruz¹,

Guimarães²

2013

Quím. Nova

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Recebido em 8/6/12; aceito em 5/9/12; publicado na web em 24/1/13 THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE AND THE LASER INDUCED DYNAMICS OF THE HCl MOLECULE. Potential energy and dipole moment curves for the HCl molecule were computed. Calculations were performed at different levels of theory (DFT, MRCI). Spectroscopic properties are reported and compared with experimental data, for validating the theoretical approaches. Interaction of infrared radiation with HCl is simulated using the wave packet formalism. The quantum control model for population dynamics of the vibrational levels, based on pi-pulse theory, is applied. The results demonstrate that wavepackets with specific composition can be built with short infrared laser pulses and provide the basis for studies of H + HCl collision dynamics with infrared laser excitation.Keywords: HCl; wave packets; short IR laser pulses. INTRODUÇÃOCálculos de estrutura eletrônica desempenham um papel fundamental dentro do entendimento da reatividade de sistemas atômicos e moleculares. Estudos teóricos, que se baseiam na construção de curvas de potencial, são uma consequência direta da aproximação de Born-Oppenheimer 1 e permitem a obtenção de diversas propriedades do sistema, como parâmetros espectroscópicos, caracterização de estados de transição, constantes de equilíbrio e superfícies de energia potencial (PES -Potential Energy Surface).2,3 A obtenção de PES, que adequadamente descrevem um sistema molecular, constitui um dos fatores preponderantes nos estudos de dinâmica nuclear. É necessário conhecê-la para tratar a evolução temporal dos núcleos em diversos tipos de simulação computacional, tanto no emprego do formalismo clássico 4 quanto no do quântico. [5][6][7] Em outras palavras, pode-se dizer que o movimento dos núcleos é guiado pela PES. Na literatura podem ser encontrados diversos estudos acerca da estrutura eletrônica do HCl, 2,3,8 incluindo a análise teórico-experimental do espectro Raman ressonante da camada L do átomo de cloro, 9 assim como do seu momento de dipolo. Por exemplo, na referência 10 a curva do momento de dipolo do HCl é obtida através de ajustes de dados de espectroscopia rovibracional, nas referências de Buldakov et al.11 e Maroulis 12 métodos semiempíricos e ab initio baseados nas teorias de perturbação de muitos corpos de 4ª Ordem e Coupled Cluster 1,13 são usados na obtenção da curva de energia potencial e do momento de dipolo em função da variação da distância entre os átomos de hidrogênio e cloro.As teorias da eletrodinâmica quântica (QED -Quantum Electrodynamics) e da aproximação semiclássica são, geralmente, empregadas em estudos teóricos relativos à interação luz-matéria. No tratamento teórico através da eletrodinâmica quântica considera-se que o problema está sendo resolvido de maneira exata, o caráter discreto tanto da radiação quanto da matéria são levados em conta. Já na aproximação semiclássica somente a matéria é considerada ter natureza quântica sendo descrita pela equação de Schrödinger, enquanto a radiação é considerada clá...

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“…These ideas underwent a rebirth in the 1970s through the works of BialynickiBirula [9,10] and Hirschfelder [11][12][13][14]. Within this hydrodynamical framework, treating the probability density as a quantum fluid, the chemical reactivity of collinear reactions was formerly studied by the end of the 1960s and beginning of the 1970s by McCullough and Wyatt [15][16][17]. This can be considered the starting point for the use of this theory in chemical physics, first at an analytic level and then at a synthetic one by Lopreore and Wyatt [4,5].…”

Section: Introductionmentioning

confidence: 99%

Investigating transition state resonances in the time domain by means of Bohmian mechanics: The F+HD reaction

Sanz¹,

López‐Durán²,

González‐Lezana³

2012

Chemical Physics

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In this work, we investigate the existence of transition state resonances on atom-diatom reactive collisions from a timedependent perspective, stressing the role of quantum trajectories as a tool to analyze this phenomenon. As it is shown, when one focusses on the quantum probability current density, new dynamical information about the reactive process can be extracted. In order to detect the effects of the different rotational populations and their dynamics/coherences, we have considered a reduced two-dimensional dynamics obtained from the evolution of a full three-dimensional quantum time-dependent wave packet associated with a particular angle. This reduction procedure provides us with information about the entanglement between the radial degrees of freedom (r, R) and the angular one (γ), which can be considered as describing an environment. The combined approach here proposed has been applied to study the F+HD reaction, for which the FH+D product channel exhibits a resonance-mediated dynamics.

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Dynamics of the Collinear H+H2 Reaction. I. Probability Density and Flux

Abstract: Articles you may be interested inA comparative study of the reaction dynamics of several potential energy surfaces for O(3 P)+H2→ OH+H. II. Collinear exact quantum and quasiclassical reaction probabilities

Cited by 292 publications

References 23 publications

Simulation studies of photon-assisted quantum transport

Simulation studies of photon-assisted quantum transport

Estudo teórico da estrutura eletrônica e da dinâmica induzida por lasers da molécula de HCl

Investigating transition state resonances in the time domain by means of Bohmian mechanics: The F+HD reaction

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