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      Two, three and four photon absorption of naphthalene

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      Revista mexicana de física
      Sociedad Mexicana de Física
      Naftaleno, PAHs, MPI, MPD, ToF-MS, Naphthalene, PAHs, MPI, MPD, ToF-MS

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          Abstract

          The effects of the multiple-photon absorption on the ionization, MPI, and dissociation, MPD, of Naphthalene were investigated. Laser radiation of 266 nm at pulse widths of 4.5 ns and intensities of the order of 10(8)-10(10)<img border=0 src="/img/revistas/rmf/v55n4/a10s1.jpg">, and carrier gases, CGs, such as helium, neón, argon, krypton, and xenon were used. In order to identify the produced ions, the time of flight mass spectrometry technique, ToF-MS, was employed. From the experimental data the number of photons absorbed was calculated, being two at low energies per pulse, less than 1.0 mJ, where the parent ion, C10H8+, was detected, in agreement with the ionization energy of Naphthalene, 8.14 eV. Increasing the energy per pulse to more than 1.0 mJ, new ions were observed, and three and four photons processes were identified. The effect of the CG was also investigated: the ion yields change as a function of energy per pulse and the CG. A sequence of pathways for photoionization and photodissociation was proposed taking into account the energy per pulse, number of absorbed photons and normalized ion yields.

          Translated abstract

          Se investigó el efecto de la absorción múltiple de fotones en la ionización, MPI, y disociación, MPD, del Naftaleno. Para ello se utilizó radiacion láser de 266 nm con anchos de pulso de 4.5 ns, e intensidades del orden de 10(8)-10(10)<img border=0 src="/img/revistas/rmf/v55n4/a10s1.jpg">, y diferentes gases acarreadores, CGs, como helio, nen, argón, criptón y xenón. La identificación de los iones resultantes de los procesos de MPI y MPD, se realizó mediante espectrometría de tiempo de vuelo, ToF-MS. De los datos experimentales se calculo el número de fotones absorbidos en los procesos mencionados, a bajas energías por pulso, menores que 1.0 mJ; se detecto principalmente el ion molecular, lo cual estuvo de acuerdo con el potencial de ionizacion del naftaleno, 8.14 eV. Al incrementar la energía por pulso, a mas de 1.0 mJ, se observó la formación de nuevos iones, como una consecuencia de la absorción de tres y cuatro fotones. Se propuso una secuencia de rutas de fragmentación para los procesos MPI y MPD, teniendo en cuenta la energía por pulso, el número de fotones absorbidos y las eficiencias iónicas normalizadas. También se investigó el efecto de los CGs, y se observó que las eficiencias iónicas cambian al variar la energía por pulso y el CG.

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          Most cited references32

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          Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and formaldehyde.

          A combined quantum mechanics/molecular mechanics (QM/MM) method is described, where the polarization between the solvent and solute is accounted for using a self-consistent scheme linear in the solvent polarization. The QM/MM method is implemented for calculation of energies and molecular response properties including the calculation of linear and quadratic response functions using the density-functional theory (DFT) and the Hartree-Fock (HF) theory. Sample calculations presented for ground-state energies, first-order ground-state properties, excitation energies, first-order excited state properties, polarizabilities, first-hyperpolarizabilities, and two-photon absorptions strengths of formaldehyde suggests that DFT may in some cases be a sufficiently reliable alternative to high-level theory, such as coupled-cluster (CC) theory, in modeling solvent shifts, whereas results obtained with the HF wave function deviate significantly from the CC results. Calculations carried out on water gives results that also are comparable with CC calculations in accuracy for ground-state and first-order properties. However, to obtain such accuracy an exchange-correlation functional capable of describing the diffuse Rydberg states must be chosen.
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            Generating long-lasting 1H and 13C hyperpolarization in small molecules with parahydrogen-induced polarization.

            Recently, Levitt and co-workers demonstrated that conserving the population of long-lasting nuclear singlet states in weak magnetic fields can lead to a preservation of nuclear spin information over times substantially longer than governed by the (high-field) spin-lattice relaxation time T1. Potential benefits of the prolonged spin information for magnetic resonance imaging and spectroscopy were pointed out, particularly when combined with the parahydrogen induced polarization (PHIP) methodology. In this contribution, we demonstrate that an increase of the effective relaxation time by a factor up to three is achieved experimentally, when molecules hyperpolarized by PHIP are kept in a weak magnetic field instead of the strong field of a typical NMR magnet. This increased lifetime of spin information makes the known PHIP phenomena more compatible with the time scales of biological processes and, thus, more attractive for future investigations.
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              P3M algorithm for dipolar interactions

              An extension to the P3M algorithm for electrostatic interactions is presented, that allows to efficiently compute dipolar interactions in periodic boundary conditions. Theoretical estimates for the root-mean square error of the forces, torques and the energy are derived. The applicability of the estimates is tested and confirmed in several numerical examples. A comparison of the computational performance of the new algorithm to state-of-the-art dipolar Ewald summation methods shows a performance crossover from the Ewald method to the dipolar P3M method for as few as 300 dipolar particles. In larger systems, the new algorithm represents a substantial improvement in performance with respect to the dipolar standard Ewald method.
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                Author and article information

                Journal
                rmf
                Revista mexicana de física
                Rev. mex. fis.
                Sociedad Mexicana de Física (México, DF, Mexico )
                0035-001X
                August 2009
                : 55
                : 4
                : 312-320
                Affiliations
                [01] orgnameUniversidad Nacional Autónoma de México orgdiv1Instituto de Ciencias Físicas orgdiv2Laboratorio de Colisiones Atómicas Moleculares jkclimb@ 123456fis.unam.mx
                Article
                S0035-001X2009000400010 S0035-001X(09)05500400010
                6d5434ee-47c5-4135-8949-d8f58de75536

                This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

                History
                : 22 May 2009
                : 09 June 2009
                Page count
                Figures: 0, Tables: 0, Equations: 0, References: 25, Pages: 9
                Product

                SciELO Mexico

                Categories
                Research

                ToF-MS,MPD,MPI,PAHs,Naphthalene,Naftaleno
                ToF-MS, MPD, MPI, PAHs, Naphthalene, Naftaleno

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