Theoretical charge-exchange Galilean invariant cross sections for the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">B</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>+He collision

López‐Castillo, Alejandro; Ornellas, Fernando R.

doi:10.1103/physreva.51.381

Cited by 7 publications

(13 citation statements)

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“…A bicubic spline interpolator was implemented with the quantum scaterring code and hence no analytical fitting of these matrices were necessary. For details about the electronic calculation see references 16,17 .…”

Section: Adiabatic Quantum Scattering Theorymentioning

confidence: 99%

“…These couplings were solved by the central field method (CFM) 16,29 where the dependence with the origin was eliminated.…”

Section: The Interaction Potentialmentioning

confidence: 99%

“…The latter method provides a powerfull tool to propagate the radial wavefunction with the intermolecular potential in an adiabatic basis. This combination of low collision energy and quantum analysis will provide a better understanding of the quality of the potential energy surfaces given by López-Castillo and Ornellas 16 . In addition, the well known two state Landau-Zener (LZ) model will be applied to analyse the validity of approaching a problem of several states by a two state model.…”

Section: Introductionmentioning

confidence: 99%

“…López-Castillo and Ornellas 16,17 have recently produced a potential energy surface where all the important couplings (rotational and radial) for the dynamics were well defined. The reactions presented in Eq.…”

Section: Introductionmentioning

confidence: 99%

“…Although the above authors have produced quality potentials and couplings, their ab-initio calculations have been tested using the classical path method 16 for colinear trajectories and for very high collision energy (1 keV up to 50 keV). Nevertheless, their calculations are in fair agreement with experimental cross sections, but some experimental data 18,19 are overestimated.…”

Section: Introductionmentioning

confidence: 99%

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Quantum Charge Transfer Study of Triply Charged Ions in the Adiabatic Representation: the (BHe)3+ System

López‐Castillo¹,

Belchior²,

Braga³

1998

J. Braz. Chem. Soc.

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O estudo quântico do processo B 3+ + He → B 2+ + He + foi investigado para energias de colisão variando de 1-102 eV usando um potencial de interação ab-initio. Um método novo foi usado para resolver a equação de Schrödinger na base adiabática, onde os acoplamentos rotacional e radial foram considerados. Além disso, uma discussão sobre os acoplamentos de diferentes simetrias é apresentada. Usando o modelo de Landau-Zenner, mostramos que o modelo de dois estados não deve ser usado para este sistema. Este estudo poderia indicar que tal modelo deve ser usado cuidadosamente para outros sistemas onde o processo de transferência de carga seja considerado. Finalmente, as seções de choque total quântica foram comparadas com trabalhos publicados anteriormente por Gargaud e co-autores e uma concordância razoável foi observada.Full quantum charge transfer study of the process B 3+ + He → B 2+ + He + has been investigated in the collision energy range 1-102 eV using an ab-initio interaction potential. A new method to solve the Schrödinger equation in an adiabatic basis was used, where the radial and rotational coupling were taken into account, and the importance of the coupling between states of different symmetry was discussed. Moreover, by using the well known Landau-Zener model, it was concluded that the two state model cannot be applied for the present system, and this might indicate that such a model should be applied carefully for other systems when a charge transfer process is considered. Finally, the quantum total cross sections were compared with the previous published work of Gargaud and co-workers and a fair agreement was achieved.

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Section: Adiabatic Quantum Scattering Theorymentioning

confidence: 99%

“…These couplings were solved by the central field method (CFM) 16,29 where the dependence with the origin was eliminated.…”

Section: The Interaction Potentialmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Quantum Charge Transfer Study of Triply Charged Ions in the Adiabatic Representation: the (BHe)3+ System

López‐Castillo¹,

Belchior²,

Braga³

1998

J. Braz. Chem. Soc.

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Solvatochromic shift of the π → π* transition in all‐trans, cis‐13, cis‐11, cis‐9, and cis‐7 retinal isomers induced by water and methanol

López‐Castillo

Borin

2010

Int J of Quantum Chemistry

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ABSTRACT:The solvatochromic shift of the lowest singlet p ! p* electronic transition in the all-trans, cis-13, cis-11, cis-9, and cis-7 retinal isomers were computed under the influence of water, methanol, and benzene solvents. Excitation energies were calculated in gas phase and in solution. The calculations in solution were performed considering the sequential Monte Carlo (MC) /Quantum Mechanical approach. The MC simulations were performed considering the full retinal isomer molecules and 900 water molecules, 900 methanol, or 400 benzene ones. The OPLS/AA parametrization was chosen for retinal, methanol, and benzene molecules and the SPC model was used for water one. From the MC calculations 100 independent configurations were selected, with 100 solvent molecules in thermodynamical equilibrium at T ¼ 298.15 K. Average point-charges were obtained from those independent configurations for water, methanol, and benzene solvent. TDDFT and CASSCF//CASPT2 methodologies were used to compute the vertical excitation energy of the retinal isomers in different environment. V C 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110: [2076][2077][2078][2079][2080][2081][2082][2083][2084][2085][2086][2087] 2010 Key words: retinal; Monte Carlo; solvation; excited states; TDDFT; CASPT2 Additional supporting information may be found in the online version of this article.Correspondence to: A. López-Castillo; e-mail: alcastil@ufscar. br Contract grant sponsors: CNPq, FAPESP.International Journal of Quantum Chemistry, Vol. 110, 2076Vol. 110, -2087Vol. 110, (2010 V C 2010 Wiley Periodicals, Inc. IntroductionA ccording to Wald [1,2], the distribution of retinal isomers starting from the photoisomerization of the, for example, all-trans retinal molecule, depends strongly on the solvent and on the electromagnetic radiation (UV-visible) to which they are subjected [3][4][5]. For example, the femtosecond time-resolved absorption spectroscopy of all-trans retinal in hexane is presented in Ref. 6. Some isomers are more stabilized by polar solvents than others, while the radiation is necessary to take the isomer from the ground to the excited state on which the rotation around a particular double bond occurs. Therefore, as a first step to better understand the isomerization of retinal, it is necessary to know the behavior of the stable configurations of retinal isomers in the ground and excited states on different solvents. In addition to the aspects related to the isomerization of retinal, its properties are also important to the comprehension of the rhodopsine and bacteriorhodopsine complexes, as the chromophore of those systems is a retinal-protonated Schiff basis.To contribute to the understand the properties of retinal molecule, we have decided to carry out a detailed analysis of the ground and low-lying 1 (pp*) excited states of the all-trans, cis-13, cis-11, cis-9, and cis-7 retinal isomers in gas phase and different solvents as, for instance, water (protic solvent), methanol (polar one), and benzene (nonpolar one). Retinal molecu...

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Searching for distinct classes of atomic and molecular states using convergence and separability criteria

López‐Castillo

2020

Theor Chem Acc

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We demonstrated that the solution ψ to the Schrodinger equation (SE) Ĥψ = εψ converges logarithmically in the classically forbidden region, i.e., as ε′ approaches to the correct eigenvalue ε, the approximate solution ψ′ logarithmically converges to ψ. Knowing that this approximate eigenvalue procedure generates a straightforward but inefficient method to solve a general problem of n-bodies, we thereby discuss the main characteristic of the usual methods to obtain a better convergence for atoms and molecules. Such usual methods consider that the solution of SE can be approached through a linear combination of solutions of systems with analytical solutions. Hydrogen-like atom solutions are used to describe atoms and molecules. This solution avoids the convergence problem of ψ′ even for approximate eigenvalues ε′ since all the terms of the linear combination decay asymptotically to zero. We argue that this type of solution works very well for a large class of almost separable atomic and molecular states in which the separation of electronic (and nucleus) movements occurs. We also establish a comparison of this separability and other systems, like gravitational, in which separability is only possible in particular classes of restricted systems. Finally, we consider the existence of distinct atomic and molecular states that may not be described using usual methods that apply this type of solution, which implies the separability of restricted problems. Therefore, usual methods to describe atoms and molecules may be insufficient to reach solutions with different or more general electronic correlations, as discussed in the text. Strategies to achieve general or distinctive solutions, although approximated, should be further studied and developed.

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Theoretical charge-exchange Galilean invariant cross sections for theB3++He collision

Cited by 7 publications

References 32 publications

Quantum Charge Transfer Study of Triply Charged Ions in the Adiabatic Representation: the (BHe)3+ System

Quantum Charge Transfer Study of Triply Charged Ions in the Adiabatic Representation: the (BHe)3+ System

Solvatochromic shift of the π → π* transition in all‐trans, cis‐13, cis‐11, cis‐9, and cis‐7 retinal isomers induced by water and methanol

Searching for distinct classes of atomic and molecular states using convergence and separability criteria

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