A general representation of thermodynamic properties for gaseous boron trifluoride

被引：2

作者：

Al Kharusi, Omama ^{[1
]}

Horchani, Ridha ^{[1
]}

Ikot, Akpan Ndem ^{[2
]}

Okorie, U. S. ^{[3
]}

Jelassi, Haikel ^{[4
]}

机构：

[1] Sultan Qaboos Univ, Coll Sci, Dept Phys, POB 36,PC, Muscat 123, Oman

[2] Univ Port Harcourt, Dept Phys, Theoret Phys Grp, Choba, Nigeria

[3] Univ Uyo, Dept Phys, Theoret Phys Grp, Uyo, Nigeria

[4] Natl Ctr Nucl Sci & Technol, Res Lab Energy & Matter Nucl Sci Dev LR16CNSTN02, Sidi Thabet Technopk, Ariana 2020, Tunisia

来源：

CHINESE JOURNAL OF PHYSICS | 2024年 / 90卷

关键词：

Thermodynamic properties; Partition function; Explicit formulation; Boron trifluoride; PARTITION-FUNCTION; MONTE-CARLO; DISSOCIATION EQUILIBRIUM; DIATOMIC-MOLECULES; FREE-ENERGY; MODEL; BOND;

D O I：

10.1016/j.cjph.2024.05.018

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present an accurate model for predicting the thermodynamic properties for boron trifluoride. Unlike conventional computational approaches that rely on numerous experimental spectroscopy or calorimetry data, this model only uses a small number of molecular constants. The values for entropy, enthalpy, specific heat and Gibbs free energy are computed within the temperature range from 100 to 6000 K and compared with the available experimental data. This representation introduces a new approach to deal with the anharmonic vibrations of polyatomic molecules in general.

引用

页码：42 / 48

页数：7

共 41 条

[21] The entropy of ethane and the third law of thermodynamics hindered rotation of methyl groups
Kemp, JD
Pitzer, KS
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1937, 59 : 276 - 279
[22] Kurucz R.L., 1970, ATLAS COMPUTER PROGR
[23] Prediction of thermodynamic properties for sulfur dioxide
Liang, Da-Chuan
Zeng, Ran
Wang, Chao-Wen
Ding, Qun-Chao
Wei, Lin-Sheng
Peng, Xiao-Long
Liu, Jian-Yi
Yu, Jin
Jia, Chun-Sheng
[J]. JOURNAL OF MOLECULAR LIQUIDS, 2022, 352
[24] Unified non-fitting explicit formulation of thermodynamic properties for five compounds
Liu, Guan-Hong
Ding, Qun-Chao
Wang, Chao-Wen
Jia, Chun-Sheng
[J]. JOURNAL OF MOLECULAR STRUCTURE, 2023, 1294
[25] Unified explicit formulations of thermodynamic properties for the gas NO2, and gaseous BF2 and AlCl2 radicals
Liu, Guan-Hong
Ding, Qun-Chao
Wang, Chao-Wen
Jia, Chun-Sheng
[J]. CHEMICAL PHYSICS LETTERS, 2023, 830
[26] 1ST PRINCIPLES COMPUTATION OF THERMOCHEMICAL PROPERTIES BEYOND THE HARMONIC APPROXIMATION .1. METHOD AND APPLICATION TO THE WATER MOLECULE AND ITS ISOTOPOMERS
MARTIN, JML
FRANCOIS, JP
GIJBELS, R
[J]. JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (10) : 7633 - 7645
[27] McBride B.J., 1963, NASA SP-3001
[28] Extrapolation and perturbation schemes for accelerating the convergence of quantum mechanical free energy calculations via the Fourier path-integral Monte Carlo method
Mielke, SL
Srinivasan, J
Truhlar, DG
[J]. JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (20) : 8758 - 8764
[29] Aharonov-Bohm (AB) flux and thermomagnetic properties of Hellmann plus screened Kratzer potential as applied to diatomic molecules using Nikiforov-Uvarov-Functional-Analysis (NUFA) method
Okon, I. B.
Onate, C. A.
Omugbe, E.
Okorie, U. S.
Edet, C. O.
Antia, A. D.
Araujo, J. P.
Isonguyo, C. N.
Onyeaju, M. C.
William, E. S.
Horchani, R.
Ikot, A. N.
[J]. MOLECULAR PHYSICS, 2022, 120 (09)
[30] Pearson C.E., 1990, Handbook of Applied Mathematics, DOI [10.1007/978-1-4684-1423-3-9, DOI 10.1007/978-1-4684-1423-3-9]

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