relativistic electronic structure calculations for molecules and clusters
kintech lab
main
team
publications
 superheavy elements 
 rpp basis sets 
relativistic intermediate hamiltonians
transition property calculations
petersburg nuclear physics institute
miscellaneous

Main publications Conferences, meetings ...


2010
  • Zaitsevskii A. Pade-resummed fourth-order many-body perturbation theory: Applications to the description of Au-Au, Au-Hg, and Hg-Hg bonds. Chem. Phys. Lett., 495, 141-145 (2010) [online]
  • Mosyagin N.S., Zaitsevskii A., Titov A.V. Shape-consistent relativistic effective potentials of small atomic cores. Int. Rev. At. Mol. Phys., 1, 63-72 (2010)
  • Adamson S.O., Deminskii M.A.,Zaitsevskii A.V., Potapkin B.V., Tudorovskaya M.Ya., Chernysheva I.V. The role of dissociative electron attachment to metal halides in a low-pressure glow discharge. Russ. J. Phys. Chem. B, 4, No.1, 1-7 (2010) (original Russian text: Khimicheskaya Fizika, 29, No. 1, 3-10 (2010)) [online]
  • Zaitsevskii A., van Wuellen C., Titov A.V. Adsorption of element 112 on the gold surface: many-body wave function versus density functional theory. J. Chem. Phys., 132, 081102 (2010) [online]
  • Zaitsevskii A., van Wuellen C., Rykova E.A., Titov A.V. Two-component relativistic density functional theory modeling of the adsorption of element 114 (eka-lead) on gold. Phys. Chem. Chem. Phys., 12, No.16, 4152-4156 (2010) [online]
2009
  • Petrov A.N, Mosyagin N.S., Titov A.V., Zaitsevskii A.V., Rykova E.A. Ab initio study of Hg-Hg and E112-E112 van der Waals interactions. Phys. At. Nuclei, 72, No.3, 396-400 (2009) [online]
  • Zaitsevskii A.V., van Wuellen C., Titov A.V. Relativistic pseudopotential model for superheavy elements: applications to chemistry of eka-Hg and eka-Pb. Russian Chem. Rev., 78, No.12, 1173-1181 (2009) [online]
2008
  • Rusakov A.A., Zaitsevskii A. On excited states of Au3 cluster: an ab initio study. Cent. Eur. J. Phys., 6, No.4, 771-774 (2008) [online]
  • Zaitsevskii A.V., Rykova E.A., Titov A.V. Theoretical studies on the structures and properties of superheavy element compounds. Russian Chem. Rev., 77, No.3, 205-218 (2008) [online]
2007
  • Rusakov A., Rykova E., Scuseria G.E., Zaitsevskii A. Importance of spin-orbit effects on the isomerism profile of Au3: an ab initio study. J. Chem. Phys., 127, 164322, p.1-5 (2007) [online]
  • Klincare I., Zaharova J., Tamanis M., Ferber R., Zaitsevskii A., Pazyuk E.A., Stolyarov A.V. Radiative lifetimes of the (1-3)1Pi states in NaCs: Experiment and theory. Phys.Rev.A, 76, 032511, p.1-8 (2007) [online]
  • Docenko O., Tamanis M., Ferber R., Pazyuk E.A., Zaitsevskii A., Stolyarov A.V., Pashov A., Knoeckel H., Tiemann E. Deperturbation treatment of the A1Sigma+ - b3Pi complex of NaRb and prospects for ultracold molecule formation in X1Sigma+(v=0;J=0). Phys.Rev. A 75, 042503, p.1-13 (2007) [online]
  • Adamson S., Astapenko V., Deminskii M., Eletskii A., Potapkin B., Sukhanov L., Zaitsevskii A. Electron impact excitations of molecules: Calculation of the cross section using the similarity function method and ab initio data for electronic structure. Chem.Phys.Lett., 436, 308-313 (2007) [online]
  • Adamson S., Astapenko V., Chernysheva I., Chorkov V., Deminskii M., Demchenko G., Demura A., Demyanov A., Dyatko N., Eletskii A., Knizhnik A., Kochetov I., Napartovich A., Rykova E., Sukhanov L., Umanskii S., Vetchinkin A., Zaitsevskii A., Potapkin B. Multiscale multiphysics nonempirical approach to calculation of light emission properties of chemically active nonequilibrium plasma: application to Ar - GaI3 system. J. Phys. D: Appl. Phys., 40, 3857-3881 (2007) [online]
  • Astapenko V., Bagatur'yants A., Chernishova I., Deminsky M., Eletskii A., Kirillov I., Knizhnik A., Potapkin B., Rykova E., Umanskii S., Zaitsevskii A., Strelkova M., Sukhanov L., Safonov A., Cotzas G.M., Dean A., Michael J.D., Midha V., Smith D.J., Sommerer T.J., Varatharajan B., Adrian Tentner A. First-principles-based development of kinetic mechanisms in chemically active light-emitting nonthermal plasmas and gases. AIP Conf. Proc., 901, 204-214 (2007) [online]
2006
  • Zaharova J., Nikolayeva O., Tamanis M., Auzinsh M. , Ferber R., Zaitsevskii A., Pazyuk E.A., Stolyarov A.V. Experimental and theoretical studies of Lambda-doublings and permanent electric dipoles in the low-lying 1Pi states of NaCs. J.Chem.Phys., 124, 184318, p.1-8 (2006) [online]
  • Zaitsevskii A., Rykova E., Mosyagin N.S., Titov A.V. Towards relativistic ECP/DFT description of chemical bonding in E112 compounds: spin-orbit and correlation effects in E112X versus HgX (X=H, Au). Cent.Eur.J.Phys., 4, No.4, 448-460 (2006) [online]
  • Avdei A.V., Ermilov A.Yu., Zaitsevskii A., Kiselev Yu.M. Ab initio study of the comparative stability of ruthenium(VI) and osmium(VI) oxo hydroxo complexes with different coordination numbers. Russ.J.Inorg.Chem.,51, No.12, 1920-1924 (2006) [online]
  • Rykova E.A., Zaitsevskii A., Mosyagin N.S., Isaev T.A., Titov A.V. Relativistic effective core potential calculations of Hg and eka-Hg (E112) interactions with gold: spin-orbit density functional theory modeling of Hg-Aun and E112-Aun systems. J.Chem.Phys., 125, No.24, 241102, p.1-3 (2006) [online]
2005
  • Zaitsevskii A., Pazyuk E.A., Stolyarov A.V., Docenko O., Klincare I., Nikolayeva O., Auzinsh M., Tamanis M., Ferber R. Permanent electric dipoles and Lambda-doubling constants in the lowest 1Pi states of RbCs. Phys.Rev.A 71, 012510, p.1-6 (2005) [online]
  • Meshkov V.V., Pazyuk E.A., Zaitsevskii A., Stolyarov A.V., Bruehl R., Zimmermann D. Direct deperturbation analysis of the A2 Pi ~ B2Sigma+ complex of 6,7LiAr isotopomers. J.Chem.Phys. 123, 203307, p.1-9 (2005) [supplementary numerical data]
2003
  • Itkin I., Zaitsevskii A. Quasirelativistic multipartitioning perturbation theory calculations on electronic transitions in Au2. Chem.Phys.Lett., 374, No.1-2, 143-150 (2003) [online]
2002
  • Zaitsevskii A., Ferber R., Cimiraglia R.  Ab initio quasirelativistic calculations on angular momentum and magnetic couplings of molecular electronic states. Chem.Phys.Lett., 356, No.3-4, 277-283 (2002)
  • Zaitsevskii A., Teichteil Ch. Ab initio quasirelativistic calculations on electronic transitions in ICl by the multireference many-body perturbation theory. Int.J.Quantum Chem., 88, No.4, 426-432 (2002)
  • Tamanis M., Ferber R., Zaitsevskii A., Pazyuk E.A., Stolyarov A.V., Chen H., Qi J., Wang H., Stwalley W.C. High resolution spectroscopy and channel-coupling treatment of NaRb A1Sig+ - b3Pi complex. J.Chem.Phys., 117, No.17, 7980-7988 (2002) [supplementary numerical data]
2001
  • Zaitsevskii A., Ferber R., Teichteil Ch. Quasirelativistic transition property calculations by the intermediate Hamiltonian method: Electronic transition dipole moments and radiative lifetimes in Te2. Phys.Rev.A, 63, 042511, p.1-8  (2001) [supplementary numerical data]
  • Zaitsevskii A., Adamson S.O., Pazyuk E.A., Stolyarov A.V., Nikolayeva O., Docenko O., Klincare I.,  Auzinsh M., Tamanis M., Ferber R., Cimiraglia R. Energy and radiative properties of the low-lying NaRb states. Phys.Rev.A, 63, 052504 p.1-10 (2001)
2000
  • Dement'ev A.I., Zaitsevskii A., Kiselev Yu.M. Excited electronic states of OsO4 and IrO4+. Russian J.Phys.Chem. 74, No.1, 75-77 (2000)
  • Ferber R., Pazyuk E.A., Stolyarov A.V., Zaitsevskii A., Kowalczyk P., Chen H., Wang H., Stwalley W.C. The c3Sigma+, b3Pi and a3Sigma+ states of NaK revisited. J.Chem.Phys. 112, No.13, 5740-5750 (2000)
  • Nikolayeva O., Klincare I., Auzinsh M., Tamanis M., Ferber R., Pazyuk E.A., Stolyarov A.V., Zaitsevskii A., Cimiraglia R. Permanent electric dipoles in B1Pi and D1Pi states of NaRb: Experiment and theory. J.Chem.Phys. 113,No.12, 4896-4900 (2000)
  • Adamson S.O., Zaitsevskii A, Pazyuk E.A., Stolyarov A.V., Tamanis M., Ferber R., Cimiraglia R. The origin of lambda-doubling  effect for the B1Pi and D1Pi states of NaK. J.Chem.Phys. 113, No.19,  8589-8593 (2000)
  • Zaitsevskii A, Pazyuk E.A., Stolyarov A.V., Teichteil Ch., Vallet V. Theoretical spectroscopy of molecular iodine. I. Ab initio study on the B0u+-X0g+, A1u-X0g+ and B'0u+-X0g+ radiative transition intensities. Mol.Phys., 98, No.23, 1973-1979 (2000)
1999
  • Pazyuk E.A., Stolyarov A.V., Zaitsevskii A., Ferber R., Kowalczyk P., Teichteil C. Spin-orbit coupling in the D1Pi~d3Pi complex of 23Na39K. Mol.Phys. 96, No.6, 955-961 (1999)
  • Zaitsevskii A., Pazyuk E.A., Stolyarov A.V. Radiative properties of low-lying triplet states of the NaK molecule. Optics and Spectroscopy, 87, No.2, 225-230 (1999)
  • Zaitsevskii A., Cimiraglia R. Diagrammatic formulation of the second-order many-body multipartitioning perturbation theory. Int.J.Quantum Chem. 73, 395-401 (1999)
  • Zaitsevskii A., Teichteil C., Vigue J., Bazalgette G. Quasirelativistic transition moment calculations using the multipartitioning perturbation theory: B0+(3Pi) - X0+(1Sigma+) transitions in IF and ICl. Chem.Phys.Lett. 307, No.3-4, 277-282 (1999)
1998
  • Tamanis M., Auzinsh M., Klincare I., Nikolayeva O., Ferber R., Pazyuk E.A., Stolyarov A.V., Zaitsevskii A. NaK lambda doubling and permanent electric dipoles in low lying 1Pi states: experiment and theory. Phys.Rev.A 58, No.3, 1932-1943 (1998)
  • Tamanis M., Auzinsh M., Klincare I., Nikolayeva O., Ferber R., Zaitsevskii A., Pazyuk E.A., Stolyarov A. Lifetimes and transition dipole moment functions of NaK low lying singlet states: ab initio and empirical approaches. J.Chem.Phys. 109, No.16, 6725-6735 (1998)
  • Zaitsevskii A., Pychtchev A.P. On the finite-field transition moment calculations by effective Hamiltonian methods. Eur.Phys.J. D4, No.3, 303-308 (1998)
  • Adamson S.O., Zaitsevskii A., Stepanov N.F. Ab initio finite-field transition moment calculations.  J.Phys.B: At.Mol.Phys. 31, No.24, 5275-5280 (1998)
1997
  • Adamson S., Zaitsevskii A., Dement'ev A., Stepanov N. Multi-partittioning QDPT and difference-dedicated CI calculations of non-adidbatic couplings: application to charge transfer in LiF system. J.Phys.(France). Sec.2, 7, 393-399 (1997)
  • Zaitsevskii A., Malrieu J.P. Spin-adapted multipartitioning perturbation theory. Theor.Chem.Acc. 96, No.4, 269-276 (1997)
1996
  • Zaitsevskii A., Malrieu J.P. Multi-partitioning Moller - Plesset perturbation theory: a state-selective formulation. Chem.Phys.Lett. 250,  No.3-4, 366-372 (1996)
  • Heully J.-L., Malrieu J.P., Zaitsevskii A. On the origin of size inconsistency of the second-order state-specific effective Hamiltonian method. J.Chem.Phys. 105, No.16., 6887-6891 (1996)

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