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• W3111043328 abstract "<sec>Nitric oxide (NO) is one of atmospheric molecules of interest and has attracted considerable attention due to its important role in the chemical process taking place in a flow field of hypersonic vehicle, in which the thermodynamic properties are required in the calculation of the aerothermodynamic flow field. Moreover, the total internal partition function is the key to calculating the thermodynamic properties of high-temperature gases. For diatomic molecules, according to the product approximation, the total internal partition function is split into three parts: electronic, vibration and rotation partition function. In this paper, by using the quantum statistical ensemble theory based on some classical thermodynamic and statistical formulae, the thermodynamic properties of NO are analyzed and discussed.</sec><sec>Firstly, in order to obtain an accurate energy of molecule, the variational algebraic method (VAM) is employed to calculate the full vibrational energy, the resultis in good agreement with the experimental result and thus yielding the realistic predictions of the unobserved higher vibrational energy that converges to the dissociation limit. Secondly, an attempt is to use the full VAM vibrational energy, the Rydberg-Klein-Rees (RKR) vibrational energy, the simple Harmonic oscillator (SHO) model and the quantum-mechanical vibrational energy obtained by the multiconfiguration self-consistent-field (MCSCF) to calculate the vibrational partition function. Then, with the rotational contributions from the Müller-McDowell formula, the internal partition function can be determined by combining the product of electronic, vibration and rotation partition functions. Thirdly, according to the thermodynamic and statistical formulae, it is easy to calculate the internal energy, entropy and heat capacity for the NO molecule in a range of 1000－5000 K. Comparison of different calculated heat capacities with the experimental ones reveals the heat capacity, of which vibrational contributions determined by the full VAM vibrational energy accord better with the experimental ones, with the maximum relative error being no more than 2.4%, whereas it can be seen that those thermodynamic results evaluated from the SHO model attest to a failure for the summation of infinite vibrational energy. The thermodynamic results of NO may have proper applications in areas that can be of great importance in theoretical and (or) experimental aspects.</sec>" @default.
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• W3111043328 date "2020-01-01" @default.
• W3111043328 modified "2023-10-18" @default.
• W3111043328 title "Theoretical study on thermodynamic properties of NO gas" @default.
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• W3111043328 doi "https://doi.org/10.7498/aps.69.20191723" @default.
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