The theory of atomic and molecular collisions

Murrell, J. N.; Bosanac, S.

doi:10.1039/cs9922100017

Cited by 39 publications

(66 citation statements)

References 14 publications

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“…For H2O+He rotationally inelastic scattering 2 , the state--to--state differential cross sections were extracted experimentally for the first time and were found to be in good agreement with full close--coupling quantum calculations based on a previously published 3 ab initio potential. In addition, a hard--shell ellipsoid model was employed to gain further physical insight in interpreting the observed rotational rainbows 4,5,6 observed in the H2O--He differential cross sections. This article provides a full description of our studies on state--to--state differential cross sections of rotational excitation of H2O by the H2 molecule.…”

Section: Introductionmentioning

confidence: 99%

State-to-state differential and relative integral cross sections for rotationally inelastic scattering of H2O by hydrogen

Yang

Sarma

Parker

et al. 2011

The Journal of Chemical Physics

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Section: Introductionmentioning

confidence: 99%

State-to-state differential and relative integral cross sections for rotationally inelastic scattering of H2O by hydrogen

Yang

Sarma

Parker

et al. 2011

The Journal of Chemical Physics

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“…[16][17][18][19][20] The most recent potential has not been tested against thermodynamic and transport property data, 21 such as the quantum second virial coefficients. In the present work, a study of this recent potential was conducted using second virial coefficient data at low temperature.The quantum virial coefficient can be determined by evaluating the quantum ideal gas term, the scattering phase shift dependence on angular momentum [22][23][24][25][26][27][28][29] and the bound states by Levinson's theorem. [25][26] This low-temperature second virial coefficient calculation is an important step to test the quality of the potential under consideration.…”

Section: Introductionmentioning

confidence: 99%

“…In the present work, a study of this recent potential was conducted using second virial coefficient data at low temperature.The quantum virial coefficient can be determined by evaluating the quantum ideal gas term, the scattering phase shift dependence on angular momentum [22][23][24][25][26][27][28][29] and the bound states by Levinson's theorem. [25][26] This low-temperature second virial coefficient calculation is an important step to test the quality of the potential under consideration. Together with this quantum calculation, a sensitivity analysis on the dispersion coefficients is also performed.…”

Section: Introductionmentioning

confidence: 99%

Quantum second virial coefficient calculation for the 4He dimer on a recent potential

Costa¹,

Lemes²,

Alves³

et al. 2013

J. Braz. Chem. Soc.

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Este trabalho concentra-se no cálculo do segundo coeficiente virial quântico, a partir de um potencial desenvolvido recentemente. Este coeficiente foi determinado com 4-5 algarismos significativos na faixa de temperatura de 3 a 100 K. Nossos resultados estão dentro do erro experimental. Três contribuições para o valor total deste coeficiente são o espalhamento quântico (contribuição de estados no contínuo), o estado ligado (contribuição de estados discretos) e o gás ideal quântico; discutimos estas contribuições separadamente. A contribuição mais importante é do espalhamento quântico, enquanto que as contribuições menores são dos estados discretos. Uma análise da sensibilidade foi realizada em função da temperatura para um parâmetro na região de curto alcance do potencial e para três parâmetros na região de longo alcance do potencial. Para ambas as temperaturas consideradas, 10 e 100 K, o coeficiente de dispersão C 6 foi o mais significativo, e o termo dispersão C 10 foi o menos significativo para o resultado total. Em geral, a precisão exigida para descrever os potenciais diminui com o aumento da temperatura. A precisão total e a relação dos parâmetros com os erros experimentais são discutidas. This paper focuses on the calculation of the quantum second virial coefficient, under a recently developed potential. This coefficient was determined to within 4-5 significant figures in the temperature range from 3 to 100 K. Our results are within experimental error. The three contributions to the overall value of the coefficient are the quantum scattering (continuum state contribution), the bound state (discrete state contribution) and the quantum ideal gas; we discuss these contributions separately. The most significant contribution is from the scattering states, whereas the smaller contributions are from the discrete states. A sensitivity analysis was performed as a function of temperature for one parameter in the short-range region of the potential and for three parameters in the long-range regions of the potential. For both temperatures considered, 10 and 100 K, the C 6 dispersion coefficient was the most significant, and the C 10 dispersion term was the least significant to the overall result. In general, the precision required to describe the potential decays as the temperature increases. The overall accuracy and the relationship of the parameters to the experimental errors are discussed.

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“…(32) does not necessarily give a correct transition probability for an individual trajectory. If we take into account the interference effects, the transition probability is given by [14,29]: (33) where ⌽ is the Stueckelberg phase. However, our interest is in the thermally averaged flow of the reactant being converted into the product, rather than in the transition probability for individual trajectory.…”

Section: Rough Approximation Of Frequency Factormentioning

confidence: 99%

Convenient expression of the rate constant for nonadiabatic transition

Okuno

Mashiko

2004

Int J of Quantum Chemistry

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ABSTRACT:We derived a convenient expression of the rate constant for nonadiabatic transitions, with the intention of making it possible and practical to calculate the rate constant. For this derivation, we first assume that the seam, at which the adiabatic potential energy surfaces of reactant and product electronic states exhibit an avoided crossing, corresponds to the dividing surface of the nonadiabatic transition. Second, we use the probability that a nonadiabatic transition occurs in the seam. Third, the partition function in the seam is described by the local profile of the adiabatic potential energy surfaces of both the reactant and product electronic states. The rate constant expression thus derived not only gives significant insight into understanding nonadiabatic transitions, but also makes it possible to obtain a rough estimate of the rate constant.

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The theory of atomic and molecular collisions

Cited by 39 publications

References 14 publications

State-to-state differential and relative integral cross sections for rotationally inelastic scattering of H2O by hydrogen

State-to-state differential and relative integral cross sections for rotationally inelastic scattering of H2O by hydrogen

Quantum second virial coefficient calculation for the 4He dimer on a recent potential

Convenient expression of the rate constant for nonadiabatic transition

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