Publikationen von S. N. Yurchenko

Zeitschriftenartikel (28)

2011
Zeitschriftenartikel
Yachmenev, A.; Yurchenko, S. N.; Jensen, P.; Thiel, W. A new "spectroscopic" potential energy surface for formaldehyde in its ground electronic state. Journal of Chemical Physics 2011, 134.
Zeitschriftenartikel
Yachmenev, A.; Yurchenko, S. N.; Ribeyre, T.; Thiel, W. High-level ab initio potential energy surfaces and vibrational energies of H(2)CS. Journal of Chemical Physics 2011, 135.
Zeitschriftenartikel
Yurchenko, S. N.; Barber, R. J.; Tennyson, J.; Thiel, W.; Jensen, P. Towards efficient refinement of molecular potential energy surfaces: Ammonia as a case study. Journal of Molecular Spectroscopy 2011, 268, 123–129.
2010
Zeitschriftenartikel
Yachmenev, A.; Yurchenko, S. N.; Jensen, P.; Baum, O.; Giesen, T. F.; Thiel, W. Theoretical rotation-torsion spectra of HSOH. Physical Chemistry Chemical Physics 2010, 12, 8387–8397.
Zeitschriftenartikel
Yachmenev, A.; Yurchenko, S. N.; Paidarová, I.; Jensen, P.; Thiel, W.; Sauer, S. P. A. Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: The importance of the large amplitude inversion mode. Journal of Chemical Physics 2010, 132, 114305–114301-114305–114315.
Zeitschriftenartikel
Yurchenko, S. N.; Carvajal, M.; Yachmenev, A.; Thiel, W.; Jensen, P. A theoretical-spectroscopy, ab initio-based study of the electronic ground state of ¹²¹SbH₃. Journal of Quantitative Spectroscopy & Radiative Transfer 2010, 111, 2279–2290.
2009
Zeitschriftenartikel
Yurchenko, S. N.; Barber, R. J.; Yachmenev, A.; Thiel, W.; Jensen, P.; Tennyson, J. A Variationally Computed T = 300 K Line List for NH₃. Journal of Physical Chemistry A 2009, 113, 11845–11855.
Zeitschriftenartikel
Yurchenko, S. N.; Ovsyannikov, R. I.; Thiel, W.; Jensen, P. Rotation-vibration energy cluster formation in XH₂D and XHD₂ molecules (X = Bi, P, and Sb). Journal of Molecular Spectroscopy 2009, 256, 119–127.
Zeitschriftenartikel
Yurchenko, S. N.; Yachmenev, A.; Thiel, W.; Baum, O.; Giesen, T. F.; Melnikov, V. V.; Jensen, P. An Ab Initio Calculation of the Vibrational Energies and Transition Moments of HSOH. Journal of Molecular Spectroscopy 2009, 257, 57–65.
2008
Zeitschriftenartikel
Ovsyannikov, R. I.; Melnikov, V. V.; Thiel, W.; Jensen, P.; Baum, O.; Giesen, T. F.; Yurchenko, S. N. Theoretical rotation-torsion energies of HSOH. Journal of Chemical Physics 2008, 129.
Zeitschriftenartikel
Ovsyannikov, R. I.; Thiel, W.; Yurchenko, S. N.; Carvajal, M.; Jensen, P. PH₃ revisited: Theoretical transition moments for the vibrational transitions below 7000 cm⁻¹. Journal of Molecular Spectroscopy 2008, 252, 121–128.
Zeitschriftenartikel
Ovsyannikov, R. I.; Thiel, W.; Yurchenko, S. N.; Carvajal, M.; Jensen, P. Vibrational energies of PH₃ calculated variationally at the complete basis set limit. Journal of Chemical Physics 2008, 129.
Zeitschriftenartikel
Yurchenko, S. N.; Thiel, W.; Carvajal, M.; Jensen, P. Ab initio potential energy surface, electric-dipole moment, polarizability tensor, and theoretical rovibrational spectra in the electronic ground state of ¹⁴NH₃⁺. Chemical Physics 2008, 346, 146–159.
Zeitschriftenartikel
Yurchenko, S. N.; Voronin, B. A.; Tolchenov, R. N.; Doss, N.; Naumenko, O. V.; Thiel, W.; Tennyson, J. Potential energy surface of HDO up to 25 000 cm⁻¹. Journal of Chemical Physics 2008, 128.
2007
Zeitschriftenartikel
Alekseyev, A. B.; Liebermann, H.-P.; Buenker, R. J.; Yurchenko, S. N. An ab initio study of the CH₃I photodissociation. I. Potential energy surfaces. Journal of Chemical Physics 2007, 126.
Zeitschriftenartikel
Bunker, P. R.; Kraemer, W. P.; Yurchenko, S. N.; Thiel, W.; Neese, C. F.; Gottfried, J. L.; Jensen, P. New potential energy surfaces for the (X)over-tilde and (A)over-tilde states of CH₂⁺. Molecular Physics 2007, 105, 1369–1376.
Zeitschriftenartikel
Yurchenko, S. N.; Thiel, W.; Jensen, P. Theoretical ROVibrational Energies (TROVE): A robust numerical approach to the calculation of rovibrational energies for polyatomic molecules. Journal of Molecular Spectroscopy 2007, 245, 126–140.
2006
Zeitschriftenartikel
Bunker, P. R.; Guérout, R.; Jakubek, Z. J.; Jensen, P.; Yurchenko, S. N. The rovibronic energies of the SiNSi radical in its (X)over-tilde²Πg electronic state. Journal of Molecular Structure 2006, 795, 9–13.
Zeitschriftenartikel
Jakubek, Z. J.; Bunker, P. R.; Zachwieja, M.; Nakhate, S. G.; Simard, B.; Yurchenko, S. N.; Thiel, W.; Jensen, P. A dispersed fluorescence and ab initio investigation of the (X)over-tilde²B₁ and òA₁ electronic states of the PH2 molecule. Journal of Chemical Physics 2006, 124.
Zeitschriftenartikel
Yurchenko, S. N.; Carvajal, M.; Thiel, W.; Jensen, P. Ab initio dipole moment and theoretical rovibrational intensities in the electronic ground state of PH₃. Journal of Molecular Spectroscopy 2006, 239, 71–87.
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