Enthalpy of gaseous phosphorus dimer

Jia, Chun‐Sheng; Wang, Chaowen; Zhang, Liehui; Peng, Xiaolong; Tang, Hongming; Zeng, Ran

doi:10.1016/j.ces.2018.03.009

Cited by 108 publications

(26 citation statements)

References 28 publications

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“…Based on this manipulation, we can further represent the MPETP as the following improved form,

U ((), r) = D_{e} {(1 - \frac{e^{r_{e} / k} - q}{e^{r / k} - q})}^{2} .

This improved version tells us that the MPETP is entirely identical to the Tietz potential for diatomic molecules . The emergence of the improved Tietz potential and its special cases has attracted great attention in the physical and chemical community due to a combination of simple forms and effective applications, including relativistic and nonrelativistic treatments of molecular vibrational energies and predictions of thermochemical quantities for some diatomics . Through the introduction of the dissociation energy and equilibrium bond length as direct parameter identifications, we have overcome the fault that the potential parameters appearing in the original MPETP given in Equation lack explicit physical definitions.…”

Section: Improved Mpetpmentioning

confidence: 99%

Improved multiparameter exponential‐type potential for diatomic molecules

Xie¹,

Jia

2019

Int J of Quantum Chemistry

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We report an improved multiparameter exponential-type potential (MPETP) energy model for diatomic molecules. It is found that this potential is identical to the Tietz potential in the realm of diatomic molecules. The efficiency of the improved MPETP is clarified by simulating the internuclear interaction potential curve for the A ( 3 Π 1 ) state of the chlorine monofluoride molecule.chlorine monofluoride, improved multiparameter exponential-type potential, internuclear interaction potential

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“…Based on this manipulation, we can further represent the MPETP as the following improved form,

U ((), r) = D_{e} {(1 - \frac{e^{r_{e} / k} - q}{e^{r / k} - q})}^{2} .

Section: Improved Mpetpmentioning

confidence: 99%

Improved multiparameter exponential‐type potential for diatomic molecules

Xie¹,

Jia

2019

Int J of Quantum Chemistry

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“…The vibrational partition function for a harmonic oscillator is given by 36 where Θ v refers to the vibrational characteristic temperature and is expressed as Θ v = hcω e / k . Here, ω e denotes the vibrational frequency.…”

Section: Methodsmentioning

confidence: 99%

“…Here, μ CO represents the reduced mass of carbon and oxygen atoms. The molar translational and rotational enthalpies can be written as follows, 36 respectivelyThe molar translational and rotational Gibbs free energies are expressed in terms of the following two representations, 38 respectivelyThe total molar entropy, enthalpy, and Gibbs free energy for CO 2 can be determined from the following formulasBy inputting the experimental values of D e , r eCO , ω es , ω ea , and ω eb in our predictive models, we can predict the molar entropy, enthalpy, and Gibbs free energy for carbon dioxide. Our prediction approaches rely only on requirements of experimental data of five molecular constants for CO 2 .…”

Section: Methodsmentioning

confidence: 99%

“…For some diatomic substances, the improved versions of some well-known oscillators such as the improved Tietz oscillator have been applied to represent the internal vibration of a diatomic molecule for constructions of universal analytical expressions of thermodynamic properties. 36−50 A CCS process simulation needs a combination of an equation of state (EoS) with the Helmholtz free energy or Gibbs free energy. 51−55 The accurate three-parameter EoS proposed by Jaubert et al 56 and the EoS developed by Span and Wagner 57 on the basis of the Helmholtz free energy are available in CCS process simulators.…”

Section: Introductionmentioning

confidence: 99%

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Thermodynamic Properties for Carbon Dioxide

et al. 2019

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We first report three reliable analytical expressions of the entropy, enthalpy and Gibbs free energy of carbon dioxide (CO2) and perform predictions of these three thermodynamic quantities on the basis of the proposed analytical expressions and in terms of experimental values of five molecular constants for CO2. The average relative deviations of the calculated values from the National Institute of Standards and Technology database over the temperature range from 300 to 6000 K are merely 0.053, 0.95, and 0.070%, respectively, for the entropy, enthalpy, and Gibbs free energy. The present predictive expressions are away from the utilization of plenty of experimental spectroscopy data and are applicable to treat CO2 capture and storage processes.

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“…In a standard quantum mechanics we have the Heisenberg relation

\hat{x} \hat{p} - \hat{p} \hat{x} = i ℏ

For this algebra we have the following coordinate realization

\hat{p} = \frac{ℏ}{i} \partial_{x}, \hat{x} = x, \partial_{x} = \frac{d}{d x}, x \in R

If we replace the ordinary derivative in the Equation with Jackson's q‐derivative we have

\hat{p} = \frac{ℏ}{i} \partial_{x}^{q} x, \hat{x} = x, x \in R

which gives the q‐deformed Heisenberg relation

\hat{x} \hat{p} - q \hat{p} \hat{x} = i ℏ

This gives the q‐deformed Schrödinger equation

[- \frac{ℏ^{2}}{2 m} {false(\partial_{x}^{q} false)}^{2} + V (x)] ψ false(x false) = E ψ false(x false)

where in order to solution the q‐deformed Schrödinger equation and obtain the corresponding energy level expressions, we introduse

V (x)

as the one‐dimensional box potential and the harmonic oscillator. The non‐extensive thermodynamics is a generalization of standard statistics (Boltzmann‐Gibbs statistics) and the Harmonic potential that has been extensively used in quantum physics, plays important role in predicting the thermodynamic properties for real molecule systems …”

Section: Introductionmentioning

confidence: 99%

q‐Deformed Quantum Mechanics Based on the q‐Addition

Chung

Hassanabadi

2019

Fortschritte der Physik

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In this paper we consider the q‐derivative appearing in the non‐extensive thermodynamics to formulate the q‐deformed quantum mechanics. From the q‐addition we discuss the q‐deformed calculus and q‐deformed elementary functions. We use these to construct the q‐deformed quantum mechanics. As examples we discuss momentum eigenfunction, one dimensional box problem and quantum harmonic potential problem.

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Enthalpy of gaseous phosphorus dimer

Cited by 108 publications

References 28 publications

Improved multiparameter exponential‐type potential for diatomic molecules

Improved multiparameter exponential‐type potential for diatomic molecules

Thermodynamic Properties for Carbon Dioxide

q‐Deformed Quantum Mechanics Based on the q‐Addition

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