Abstract
The stability of the system of sulphur hexafluoride dimer SF6 under the action of external laser radiation has been estimated using ab initio quantum-chemical calculations of the vibration–rotation spectrum of SF6 monomers as well as homo- and heterodimers. It is noted that for simple CO molecule as an example, the most widely used method of calculations based on the Hessian matrix approach cannot serve as a reliable instrument in quantitative calculations of some molecular systems. As a potential analog, we have tested the algorithm for obtaining the vibration–rotation spectrum based on molecular dynamics data.
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REFERENCES
T. A. Beu and K. Takeuchi, J. Chem. Phys. 103, 6394 (1995).
T. A. Beu, Z. Phys. D 31, 95 (1994).
A. Boutin, J. B. Maillet, and A. H. Fuchs, J. Chem. Phys. 99, 9944 (1993).
A. Boutin, B. Rousseau, and A. H. Fuchs, Chem. Phys. Lett. 218, 122 (1993).
NIST Chemistry WebBook, Ed. by P. J. Linstrom and W. G. Mallard, NIST Standard Reference Database Number 69 (Natl. Inst. Standards Technol., 2018).
F. Huisken and M. Stemmler, Chem. Phys. 132, 351 (1989).
B. Heijmen, A. Bizzarri, S. Stolte, and J. Reuss, Chem. Phys. 132, 331 (1989).
T. D. Kolomiitseva, V. A. Kondaurov, E. V. Sedelkova, and D. N. Shchepkin, Opt. Spectrosc. 92, 512 (2002).
C. Brodbeck, J. Rossi, H. Strapelias, and J.-P. Bouanich, Chem. Phys. 54, 1 (1980).
M. Thomas, M. Brehm, R. Fligg, et al., Phys. Chem. Chem. Phys. 15, 6608 (2013).
M. Thomas, M. Brehmb, and B. Kirchner, Phys. Chem. Chem. Phys. 17, 3207 (2015).
R. D. King-Smith and D. Vanderbilt, Phys. Rev. B 47, 1651 (1993).
N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997).
A. A. Granovsky, Firefly Version 8. http://classic.chem.msu.su/graw/firefly/index.html. Accessed 2017.
J. Hutter, M. Iannuzzi, F. Schiffmann, and J. VandeVondele, Comput. Mol. Sci. 4, 15 (2014).
J. VandeVondele, M. Krack, F. Mohamed, et al., J. Comput. Phys. Commun. 167, 103 (2005).
O. Schuett, P. Messmer, J. Hutter, and J. VandeVondele, in Electronic Structure Calculations on Graphics Processing Units (Wiley, New York, 2016), p. 173.
U. Borstnik, J. VandeVondele, V. Weber, and J. Hutter, Parallel Comput. 40 (5-–6), 47 (2014).
S. Nose, Mol. Phys. 52, 255 (1984).
J. Kolafa, J. Comp. Chem. 25, 335 (2004).
J. VandeVondele and J. Hutter, J. Chem. Phys. 118, 4365 (2003).
S. Nose, J. Chem. Phys. 81, 511 (1984).
J. VandeVondele and J. Hutter, J. Chem. Phys. 127, 114105 (2007).
M. Krack, Theor. Chem. Acc. 114, 145 (2005).
C. Hartwigsen, S. Goedecker, and J. Hutter, Phys. Rev. B 58, 3641 (1998).
S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B 54, 1703 (1996).
S. Grimme, S. Ehrlich, and L. Goerigk, J. Comp. Chem. 32, 1456 (2011).
S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010).
M. Frigo and S. G. Johnson, Proc. IEEE 93, 216 (2005).
G. Lippert, J. Hutter, and M. Parrinello, Mol. Phys. 92, 477 (1997).
J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
M. Brehm and B. Kirchner, J. Chem. Inf. Model. 51, 2007 (2011).
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Bychkov, M.E., Petrushevich, Y.V. & Starostin, A.N. Analysis of Methods of Investigation of the Vibration–Rotation Spectrum of Monomers and Dimers of Sulphur Hexafluoride Isotopes. J. Exp. Theor. Phys. 129, 210–216 (2019). https://doi.org/10.1134/S1063776119070057
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DOI: https://doi.org/10.1134/S1063776119070057