Author(s)

Tapas Kr. Ghosh ¹

Affiliation(s)

¹ Department of Physics, Diamond Harbour Women’s University, Sarisha, DH Road, South 24-Pgs, West Bengal-743368, India

Corresponding Author

Tapas Kr. Ghosh

ABSTRACT

Ab initio study have been performed for this van der Waals complex ArHF using the multi-reference single and double excitation configuration interaction (MRSDCI) method to determine the spectroscopic constants of the ground and first excited states. The excited state results are found to be new in literature. A possibility of a fluorine anion from the excited ionic state (ArHF)* formed by Ar colliding with an excited ionic state of HF has also been examined.

KEYWORDS

Ab initio study, Spectroscopic constants, van der Waals complex

CITE THIS PAPER

Tapas Kr. Ghosh, Ab initio study of the ground and first excited states of the van der Waals complex ArHF and a possibility of fluorine anion from the excited state, Journal of Physics Through Computation (2019) Vol. 2: 6-8. DOI: http://dx.doi.org/10.23977/jptc.2019.21002.

REFERENCES

[1] Harris J. et.al. (1974) Determination of the structure of ArHF. J. Chem. Phys., 60, 3208-3209.
[2] Fraser G. T. and Pine A.S. (1986) van der Waals potentials from the infrared spectra of rare gas–HF complexes. J. Chem. Phys., 85, 2502-2515.   
[3] Dykstra C.E. (1989) Molecular mechanics for weakly interacting assemblies of rare gas atoms and small molecules. J. Am. Chem. Society., 111, 6168-6174.  
[4] Hutson J.M. (1994) Vibrational dependence of the molecular potential of Ar-HF. J. Chem. Phys. 96, 6752-6767.
[5] Tao F. M. and Klemperer W. (1994) Accurate ab initio potential energy surfaces of Ar-HF, Ar-H2O and Ar-NH3. J. Chem. Phys., 101, 1129-1145.  
[6] Ghosh T.K., Miyoshi E. & Tanaka K. (2018). Theoretical study …... states. Int. J. Res. Chem. Environ, 8, 17-22.  
[7] Dunning Jr. T.H. Gaussian basis sets  http://www.emsl.pnl.gov: 2080/forms/ basisform.html. 
[8] Liu B. and Yoshimine M. (1981) The Alchemy CI method. I-II., J. Chem. Phys., 74, 612- 616; 75, 478-479. 
[9] Huber K.P.. and Herzberg G. (1979) Molecular spectra and molecular structure: NY, Vol.IV.  
[10] Johns J.W.C. (1984) Spectra of the protonated rare gases. J. Mol. Spectroscopy, 106, 124-133.

Sponsors, Associates, and Links

---

• International Journal of Power Engineering and Engineering Thermophysics
  
  
• Numerical Algebra and Scientific Computing
  
  
• Transactions on Particle and Nuclear Physics
  
  
• Journal of Probability and Mathematical Statistics
  
  
• Multibody Systems, Nonlinear Dynamics and Control
  
  
• Complex Analysis and Geometry
  
  
• Dynamical Systems and Differential Equations
  
  
• Acoustics, Optics and Radio Physics
  
  
• Progress in Atomic and Molecular Physics
  
  
• Transactions on Condensed Matter Physics
  
  
• Transactions on Computational and Applied Mathematics
  
  
• Progress in Plasma Physics
  
  
• Combinatorics and Graph Theory
  
  
• Research and Practice of Mathematics & Statistics
  
  
• Nuclear Techniques and Applications
  
  
• Journal of Photonics Research
  
  
• Journal of Compressors and Refrigeration
  
  
• Journal of Theoretical Physics Frontiers
  
  
• Journal of Nonlinear Science and Complexity
  
  
• Vacuum Science Journal
  
  
• Computational Fluid Dynamics