Related Experiment Video
Updated: Jan 16, 2026

Characterization of Thermal Transport in One-dimensional Solid Materials
Published on: January 26, 2014
Nonempirical models for assessing thermal properties of nonlinear triatomic molecules of the form XY₂
E S Eyube1, D Yabwa2, C A Onate3
1Department of Physics, Faculty of Physical Sciences, Modibbo Adama University, P.M.B. 2076, Yola, Adamawa State, Nigeria. edwineyubes@mau.edu.ng.
Abstract:
The current study explores computational models developed using the improved Scarf potential and harmonic oscillator to simulate vibrational modes in nonlinear polyatomic systems. These models are derived from the partition functions of the system and are designed to predict molar Gibbs free energy, entropy, enthalpy, and heat capacity. The models are applied to nonlinear polyatomic molecules, including aluminum chloride (AlCl2), boron difluoride (BF2), and sulfur dioxide (SO2). For Gibbs free energy and entropy, the equations yield a mean percentage relative error (MPRE) of no more than 0.09% compared to NIST-JANAF data. Furthermore, using the heat capacity expression, MPRE values of 0.968%, 1.035%, and 2.764% are obtained for AlCl2, BF2, and SO2, respectively. These findings are in good agreement with results from existing literature on nonlinear molecules.
More Related Videos
Related Concept Videos
Molecular Models
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
According to Hooke's law, the vibrational frequency is directly proportional to...
Molecular Orbital Theory II
Thermal Sigmatropic Reactions: Overview
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in 1,5-hexadiene, referred...
Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
MO Theory and Covalent Bonding

