Structural, Spectroscopic, and Energetic Parameters of Diatomic Molecules Having Astrophysical Importance
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Kevin Gooniah
Abstract
This research investigates molecular parameters such as equilibrium structure, dipole moment, rotational constant, harmonic frequency, adiabatic electron affinity, atomisation energy, and ionisation potential of some identified diatomic molecules in interstellar/circumstellar medium. A theoretical understanding of the molecular properties of the investigated molecules is obtained using the popular B3LYP hybrid density functional with four basis sets: 6-311++G(2df,2pd), 6-311++G(3df,3pd), cc-pVTZ, and aug-cc-pVTZ. The computed data conform very well with available experimental and theoretical results. The accuracy of the B3LYP functional on the studied molecular systems are ±0.006 Å for the bond length, ±0.044 D for the dipole moment, ±0.854 GHz for the rotational constant, ±59 cm−1 for the harmonic frequency, ±2.03 kcal/mol for the electron affinity, ±4.74 kcal/mol for atomisation energy, and ±3.19 kcal/mol for ionisation potential.
Acknowledgements
The authors acknowledge the facilities from their respective universities. The authors extend their appreciation to the Deanship of Scientific Research at King Saud University for the research group project no. RGP VPP-207.
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Supplemental Material:
The online version of this article offers supplementary material (https://doi.org/10.1515/zna-2017-0176).
©2017 Walter de Gruyter GmbH, Berlin/Boston
Artikel in diesem Heft
- Frontmatter
- Dyons and Certain Symmetries in Maxwell’s Equations
- Shear Alfvén Wave with Quantum Exchange-Correlation Effects in Plasmas
- Homotopy Perturbation Method for Creeping Flow of Non-Newtonian Power-Law Nanofluid in a Nonuniform Inclined Channel with Peristalsis
- Asymptotic Analysis of a Nonlinear Problem on Domain Boundaries in Convection Patterns by Homotopy Renormalization Method
- The Exchange-Correlation Field Effect over the Magnetoacoustic-Gravitational Instability in Plasmas
- Structural, Spectroscopic, and Energetic Parameters of Diatomic Molecules Having Astrophysical Importance
- The Homotopy Perturbation Method for Accurate Orbits of the Planets in the Solar System: The Elliptical Kepler Equation
- Electron-Nuclear Dynamics on Amplitude and Frequency Modulation of Molecular High-Order Harmonic Generation from H2+ and its Isotopes
- Interaction Solutions for Lump-line Solitons and Lump-kink Waves of the Dimensionally Reduced Generalised KP Equation
- Discrete Solitons and Bäcklund Transformation for the Coupled Ablowitz–Ladik Equations
- Rapid Communication
- Nonclassical t-Dependent Energy Integral of q″+aq′+b(t)q+c(t)qn=0
Artikel in diesem Heft
- Frontmatter
- Dyons and Certain Symmetries in Maxwell’s Equations
- Shear Alfvén Wave with Quantum Exchange-Correlation Effects in Plasmas
- Homotopy Perturbation Method for Creeping Flow of Non-Newtonian Power-Law Nanofluid in a Nonuniform Inclined Channel with Peristalsis
- Asymptotic Analysis of a Nonlinear Problem on Domain Boundaries in Convection Patterns by Homotopy Renormalization Method
- The Exchange-Correlation Field Effect over the Magnetoacoustic-Gravitational Instability in Plasmas
- Structural, Spectroscopic, and Energetic Parameters of Diatomic Molecules Having Astrophysical Importance
- The Homotopy Perturbation Method for Accurate Orbits of the Planets in the Solar System: The Elliptical Kepler Equation
- Electron-Nuclear Dynamics on Amplitude and Frequency Modulation of Molecular High-Order Harmonic Generation from H2+ and its Isotopes
- Interaction Solutions for Lump-line Solitons and Lump-kink Waves of the Dimensionally Reduced Generalised KP Equation
- Discrete Solitons and Bäcklund Transformation for the Coupled Ablowitz–Ladik Equations
- Rapid Communication
- Nonclassical t-Dependent Energy Integral of q″+aq′+b(t)q+c(t)qn=0
