Modeling diatomic potential energy curves through the generalized exponential function

Esteves, Cristiano S.; Oliveira, Heibbe C. B. de; Ribeiro, Luciano; Gargano, Ricardo; Mundim, Kleber C.

doi:10.1016/j.cplett.2006.06.020

Cited by 31 publications

(10 citation statements)

References 14 publications

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“…Such a deformation of the exponential function occurs in the non-Boltzmann distribution of non-extensive Statistical Mechanics [4,7,8] and has been used in recent work on Eyring's transition state theory [9][10][11] and in other applications [12][13][14][15][16][17]. Our deformation parameter d corresponds to 1-q of Ref.…”

Section: Deformed Arrhenius Plotsmentioning

confidence: 98%

Temperature dependence of chemical and biophysical rate processes: Phenomenological approach to deviations from Arrhenius law

Aquilanti

Mundim

Elango

et al. 2010

Chemical Physics Letters

144

137

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a b s t r a c tArrhenius plots, which are used to represent the effects of temperature on the rates of chemical and biophysical processes and on various transport phenomena in materials science, may exhibit deviations from linearity. Account of curvature is provided here by a formula which involves a deformation of the exponential function, of the kind recently encountered in treatments of non-extensivity in statistical mechanics. We present here examples on diverse topics -respiration rates of plants, speed of gliding of bacteria, quantum mechanical tunneling in a chemical reaction -illustrating the variety of possible applications and the additional insight that can be gained.

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Section: Deformed Arrhenius Plotsmentioning

confidence: 98%

Temperature dependence of chemical and biophysical rate processes: Phenomenological approach to deviations from Arrhenius law

Aquilanti

Mundim

Elango

et al. 2010

Chemical Physics Letters

144

137

View full text Add to dashboard Cite

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“…The reason is that the potential function provides a quantitative description of the energy-distance relation during the making or breaking of chemical bonds between two atoms [1,2]. Many authors have made their contributions to construct a universal empirical potential energy function [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16]. The simple empirical potential energy functions with fewer parameters have been used in many computational chemistry softwares, such as SHAPES [17], UFF [18], and ESFF [19].…”

Section: Introductionmentioning

confidence: 99%

Improved expressions for the Schiöberg potential energy models for diatomic molecules

Wang

Liu

Zhang

et al. 2012

Journal of Molecular Spectroscopy

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“…The fitting of the Rydberg function parameters was obtained using the genetic algorithm. 47,48 The rovibrational spectroscopic constants were determined for J=0 and 1 to rovibrational energies (E ν,J ), 49,50 obtained via solution of the Schrödinger nuclear equation by means of discrete variable method, 51 and the following equation, (2) where is the rotational constant, I e denoting the moment of inertia, c is the velocity of light, h is the Planck's constant, and υ and J are the vibrational and rotational quantum numbers, respectively. Spectroscopic constants were obtained with the aid of the Vibrot software included on Molcas 52 7.4 package.…”

Section: Ab Initio Correlated All Electron Dirac-fock Calculations Fomentioning

confidence: 99%

Ab Initio correlated all electron Dirac-Fock calculations for eka-francium fluoride (E119F)

Miranda

Mendes

Gomes

et al. 2012

J. Braz. Chem. Soc.

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Resultados obtidos por cálculos Dirac-Fock correlacionados de 4 componentes para o fluoreto do elemento E119 (Eka-Frâncio) com base estável e precisa, livre de prolapso variacional, são reportados neste trabalho. No nível CCSD(T), a distância de equilíbrio R e , frequência harmônica w e e energia de dissociação D e são 2,432 Å, 354,97 cm -1 e 116,92 kcal mol -1 , respectivamente. Também são reportados base livre de prolapso variacional de 4 componentes para o elemento 119, uma curva analítica de energia potencial precisa e o espectro vibracional a partir dos dados obtidos no nível CCSD(T). Nossos resultados sugerem que a molécula E119F deva ser menos iônica que seus fluoretos alcalinos homólogos mais leves, em contraste com o senso químico comum baseado nas propriedades periódicas -era de se esperar nesta molécula a ligação química mais iônica possível. Também encontramos que a correção do tipo modelo de carga para negligenciar as integrais do tipo SS resulta em erros insignificantes e acelera os cálculos cerca de 3 vezes no nível CCSD(T) e cerca de 4 vezes no nível DFT/B3LYP.Results obtained with correlated 4-component Dirac-Fock calculations for element E119 (ekafrancium) fluoride with stable and accurate basis set (prolapse-free) are reported in this work. At CCSD(T) level, the equilibrium distance R e , harmonic frequency w e and dissociation energy D e are 2.432 Å, 354.97 cm -1 and 116.92 kcal mol -1 , respectively. A 4-component prolapse free basis set for E119, an accurate analytical potential energy curve and vibrational spectra from CCSD(T) data are also reported. Our results suggest that E119F should be less ionic than lighter alkaline fluoride homologues, in contrast to the common chemical belief based on periodic trends -it would be expected in this molecule the most ionic bond possible. We also found that the charge model correction to neglect SS integrals leads to negligible errors and speed up calculations close to three times at CCSD(T) level and close to 4 times at DFT/B3LYP level. Keywords: super heavy elements (SHE), 4-component relativistic molecular calculations, 4-component gaussian basis sets, relativistic effects in chemistry IntroductionThe quest for super heavy nuclei began in 1940's with the synthesis of new elements with an atomic number greater than uranium, and the search for new elements was boosted with the prediction of an "island of stability" 1 for super heavy elements (SHE) with atomic numbers 114,120 and 126. [2][3][4] Some predictions estimate half-lives for isotopes with special combination of proton and neutron numbers as long as 10 8 years, as for 290 Sg 184 . 5,6 Recently, the production of the super heavy elements 112 through 118 using "hot" fusion reactions attained special chemical interest since the reported half-lives are in order of seconds, orders of magnitude longer than those of isotopes produced by "cold" fusion reactions. In addition to short half-lives, the drawback of low production rates also makes chemical experiments expensive, difficult and hard to perfo...

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Modeling diatomic potential energy curves through the generalized exponential function

Cited by 31 publications

References 14 publications

Temperature dependence of chemical and biophysical rate processes: Phenomenological approach to deviations from Arrhenius law

Temperature dependence of chemical and biophysical rate processes: Phenomenological approach to deviations from Arrhenius law

Improved expressions for the Schiöberg potential energy models for diatomic molecules

Ab Initio correlated all electron Dirac-Fock calculations for eka-francium fluoride (E119F)

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