Home

Publications

 

2009
  • L. V. Skripnikov, A. N. Petrov, A. V. Titov, and N. S. Mosyagin
    "Electron electric dipole moment: Relativistic correlation calculations of the P,T-violation effect in the 3Delta3 state of PtH+"
    Phys. Rev. A 80, 060501(R) (2009)
  • А.В. Зайцевский, К. ван Вюллен, А.В. Титов
    "Модель релятивистских псевдопотенциалов для сверхтяжелых элементов: приложения к исследованию химических свойств эка-Hg и эка-Pb"
    Успехи химии 78(12), 1263-1272 (2009)
  • Скрипников Л.В., Петров А.Н., Мосягин Н.С., Ежов В.Ф., Титов А.В.,
    "Спектроскопические свойства TlF-",
    Оптика и спектроскопия 106(6), 876–878, 2009
  • А.Н.Петров, Н.С.Мосягин, А.В.Титов, А.В.Зайцевский and Е.А.Рыкова,
    "Неэмпирическое исследование ван-дер-ваальсовых взаимодействий Hg--Hg и E112--E112",
    Ядерная физика, 72(3), 429-433, (2009).
  • Mosyagin N.S., Petrov A.N., Titov A.V., Zaitsevskii A.V., Rykova E.A.,
    "Accurate calculations of spectroscopic constants for the Yb dimer",
    arXiv:0901.0077 (2009).
  • Petrov A.N., Mosyagin N.S. and Titov A.V.,
    "Theoretical study of low-lying electronic terms and transition moments for HfF+ for the electron EDM search",
    Phys. Rev. A, 79, 012505 (2009).
      • 2008
      • Скрипников Л.В., Мосягин Н.С., Петров А.Н. and Титов А.В.,
        "К поиску вариации постоянной тонкой структуры: неэмпирический расчет HfF+",
        Письма в ЖЭТФ, vol. 88, issue 9, page 668-672, 2008.
        http://www.jetpletters.ac.ru/ps/1853/article_28280.shtml
      • R.A. Evarestov, M.V. Losev, A.I. Panin, N.S. Mosyagin and A.V. Titov,
        "Electronic structure of crystalline uranium nitride: LCAO DFT calculations",
        Phys.Stat.Sol. (b), 245, N 1, 114–122 (2008)
      • А.В.Зайцевский, Е.А.Рыкова, А.В.Титов,
        "Теоретические исследования строения и свойств соединений сверхтяжелых элементов",
        Успехи химии, 2008, 77, N 3, 211–226.
      2007
    • Isaev T.A., Petrov A.N., Mosyagin N.S., Titov A.V.,
      "Search for nuclear Schiff moment in liquid xenon",
      Phys. Rev. A, 75, 032515 (2007);
      [arXiv: physics/0611171].
    • Petrov A.N., Mosyagin N.S., Isaev T.A., Titov A.V.,
      "Theoretical study of HfF+ in search of the electron electric dipole moment",
      Phys. Rev. A, 76, 030501(R) (2007);
      [arXiv: physics/0611254].
    2006
  • E. A. Rykova, A. Zaitsevskii, N. S. Mosyagin, T. A. Isaev and A. V. Titov.
    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., v.125, 241102 (2006).
  • A. V. Titov, N. S. Mosyagin, A.N. Petrov, T.A. Isaev and D. DeMille.
    Study of parity violation effects in polar heavy-atom molecules.
    In: Recent Advances in the Theory of Chemical and Physical Systems ["Progress in Theoretical Chemistry and Physics" series], Ed: J.-P. Julien, J.Maruani, D. Mayou, S.Wilson and G.Delgado-Barrio, v.15, chapt.2, pp. 253-284;
    pdf file, for local use
  • N. S. Mosyagin, A.N. Petrov, A.V.Titov and I.I.Tupitsyn.
    Generalized RECPs accounting for Breit effects: uranium, plutonium and superheavy elements 112,113,114.
    In: Recent Advances in the Theory of Chemical and Physical Systems ["Progress in Theoretical Chemistry and Physics" series], Ed: J.-P. Julien, J.Maruani, D.Mayou, S.Wilson and G.Delgado-Barrio, v.15, chapt.2, pp. 229-252;
    pdf file, for local use
  • N.S. Mosyagin, T.A. Isaev and A.V. Titov.
    Is E112 a relatively inert element? Benchmark relativistic correlation study of spectroscopic constants in E112H and its cation.
    J.Chem.Phys. 124, 22, 224302. pdf file, for local use
  • A.V. Zaitsevskii, E.A. Rykova, N.S. Mosyagin and A.V. Titov.
    Towards relativistic ECP/DFT description of chemical bonding in E112 compounds: spin-orbit and correlation effects in E112X versus HgX (X=H, Au).
    Central European Journal of Physics, 4, 4, 448--460.
    2005
  •  T.A. Isaev, N. S. Mosyagin, A.N. Petrov and A.V.Titov.
    On the electron EDM enhancement in HI+.
    Phys.Rev.Letters, 95, 163004.
    Eprint: http://arXiv.org/abs/physics/0412177;
  •  A.V. Titov, N.S. Mosyagin, A.N. Petrov and T.A. Isaev.
    Benchmark ab initio study of heavy- and superheavy-element systems.
    PNPI Progress Report 2005.
    PDF file: PDF file.
  •  A.N. Petrov, A.V. Titov, T.A. Isaev, N.S. Mosyagin and D. DeMille.
    Configuration interaction calculation of hyperfine and P,T-odd constants on 207PbO excited states for the electron EDM experiments.
    Phys.Rev.A, 72, 022505.
    Eprint: http://arXiv.org/abs/physics/0409045;
  •  N.S. Mosyagin and A.V. Titov.
    Accounting for correlations with core electrons by means of the generalized relativistic effective core potentials: Atoms Hg and Pb and their compounds.
    J.Chem.Phys, 112, 234106
    Eprint: http://arXiv.org/abs/physics/0406143;
  • A. V. Titov, N. S. Mosyagin, A. N. Petrov and T.A. Isaev.
    Two-step method for precise calculation of core properties in molecules.
    Int. Journal of Quantum Chemistry, 104, 2, 223-239.
    Eprint: http://arXiv.org/abs/physics/0409071;
    2004
  • T.A. Isaev, A.N. Petrov, N.S. Mosyagin, A.V. Titov, E. Eliav and U. Kaldor.
    In search of the electron dipole moment: Ab initio calculations on  207PbO excited states.
    Phys. Rev. A (Rapid Comm.), 69, 030501(R).
    Eprint: http://arXiv.org/abs/physics/0306071;
    Abstract
  •  A. N. Petrov, N. S. Mosyagin, A. V. Titov, I.I. Tupitsyn.
    Accounting for the Breit interaction in relativistic effective core potential calculatons of actinides.
    Eprint: http://arXiv.org/abs/physics/0311026; J. Phys. B, 37, 4621.
    Abstract
  • Isaev T.A.
    Ab initio calculations of the electronic structure of the lead atom and its compounds with the chemical accuracy.
    PhD thesis (on Theoretical Physics) ps.gz format. In Russian.
    2003
  • A.V. Titov, N.S. Mosyagin, T.A. Isaev, A.N. Petrov.
    Accuracy and efficiency of modern methods for electronic structure calculation on heavy- and superheavy-element compounds.
    Eprint: http://xxx.arxiv.org/abs/physics/0209035.
    Physics of Atomic Nuclei (English version), Vol. 66, No. 6, 2003, 1152-1162.
    Yadernaya Fizika, Vol. 66, No. 6, 2003, 1188-1198.
    Abstract ,Abstract (in Russian)

    •  

    2002
  • Mosyagin N.S., Titov A.V., Buenker R.J., H-P Liebermann and Alekseyev A.B.
    GRECP/MRD-CI calculations of the Hg atom and HgH molecule.
    E-print:http: //preprint.chemweb.com/physchem/0112005
    Int.J.Quant.Chem., 88(5), 681-686 (2002).
    Abstract
  • Isaev T.A., Mosyagin N.S., Titov A.V., Alekseyev A.B. and Buenker R.J.
    GRECP/5e-MRD-CI calculation of the electronic structure of PbH.
    E-print: http://xxx.lanl.gov/abs/physics/0108021.
    Int.J.Quant.Chem., 88(5), 687-690 (2002).
    Abstract
  • Petrov A.N., Mosyagin N.S., Isaev T.A., Titov A.V., Ezhov V.F., Eliav E. and Kaldor U.,
    Calculation of the P,T-odd effects in 205TlF including electron correlation,
    Phys.Rev.Lett., 88, 073001, (2002);
    E-print: http://xxx.lanl.gov/abs/physics/0108024;
    Abstract
  • Titov A.V.
    Generalized Relativistic Effective Potential and restoration of the electronic structure in heavy atom cores and molecules.
    ScD thesis (Doctor of Science degree on Theoretical Physics) in PDF and PS formats.
    Autoreferat of the thesis in PDFand PSformats.

    •  

    2001

  • A.N.Petrov and A.I.Panin
    Electronic structure and fluorescence spectra of HeO+ cation.
    Optics and Spectroscopy, 90 367-370 (2001);
    Optika i Spectroscopiya (in Russian), 90 424-428 (2001).
    Abstract
  • Mosyagin N.S., Eliav E., and Kaldor U.
    Convergence improvement for coupled cluster calculations.
    J.Phys.B, 34(3), 339-343 (2001).
    E-print: http://xxx.lanl.gov/abs/physics/0009060.
    Abstract
  • Titov A.V., Mosyagin N.S., Alekseyev A.B. and Buenker R.J.
    GRECP/MRD-CI calculations of the spin-orbit splitting in the ground state of Tl and of the spectroscopic properties of TlH.
    Int.J.Quant.Chem., 81(6), 409-421 (2001).
    E-print: http://xxx.lanl.gov/abs/physics/0008155.
    Abstract
    Additional information on basis sets and calculation results.
  • Mosyagin N.S., Titov A.V., Eliav E., and Kaldor U.
    Generalized Relativistic Effective Core Potential and Relativistic Coupled Cluster calculation of the spectroscopic constants for the HgH molecule and its cation.
    J.Chem.Phys., 115(5) 2007-2013 (2001);
    E-print: http://xxx.lanl.gov/abs/physics/0101047.
    Abstract
  • V.F.Ezhov, M.G.Groshev, T.A.Isaev, V.V.Knjazkov, M.G.Kozlov, G.B.Krygin, N.S.Mosyagin, A.N.Petrov, S.G.Porsev, V.L.Ryabov, A.V.Titov.
    Study of the weak interactions by means of atomic and molecular spectroscopy.
    Article in PNPI scientific report book (2001).
    Report in HTML format
    2000
  • N.S.Mosyagin, E.Eliav, A.V.Titov, and U.Kaldor.
    Comparison of relativistic effective core potential and all-electron Dirac-Coulomb calculations of mercury transition energies by the relativistic coupled cluster method.
    J.Phys.B, 33, 667-676 (2000).
    Abstract
    Additional information on basis sets and calculation results.
  • Isaev T.A., Mosyagin N.S., Titov A.V., Kozlov M.G., Eliav E., and Kaldor U.:
    Accuracy of RCC-SD and PT2/CI methods in all-electron and RECP calculations on Pb and Pb2+.
    Abstract
    J.Phys.B, 33, 5139-5150 (2000).
    Additional information on basis sets and calculation results.
  • Petrov A.N.:
    Quantum-chemical study of possibility of generating laser radiation on the excimer cations HeNa+, NeNa+, and HeO+.
    Ph.D. thesis, St.-Petersburg University, 16p. (2000)
  • Titov A.V. and Mosyagin N.S.
    Generalized Relativistic Effective Core Potential Method: Theory and calculations.
    Rus.J.Phys.Chem. [Zh.Phys.Khimii], 74, Suppl.2, S376-S378 (2000);
    (Lecture on 2nd V.A.Fock school(-conference) on Quantum and Computational Chemistry, Yaroslav the Wise University of Novgorod, 31 January - 4 February 2000, Novgorod the Great, RUSSIA);
    E-print: http://xxx.lanl.gov/abs/physics/0008160.
    Abstract
  • Titov A.V. and Mosyagin N.S.
    Comment on "Effective Core Potentials" [ M.Dolg, Modern methods and algorithms of quantum chemistry (Ed. by J.Grotendorst, John von Neumann Institute for Computing, Julich, NIC series Vol. 1, ISBN-3-00-005618-1, pp. 479-508, 2000)]
    E-print: http://xxx.lanl.gov/abs/physics/0008239.
    Abstract

    1999

  • A.V.Titov and N.S.Mosyagin:
    Generalized Relativistic Effective Core Potential Method: Theoretical grounds
    Int.J.Quant.Chem., 71(5), 359-401 (1999).
    Abstract
  • A.I.Panin, A.N.Petrov, and Yu.G. Khait:
    Theoretical study of low-lying electronic states and emmision spectra of excimer ions HeNa+ and NeNa+.
    Theochem., 490, 189-200 (1999).
    Abstract
  • A N Petrov and A I Panin.
    Electronic Structure of the Excimer Emitting Systems of the Type Inert Gas-Alkali Metal: The HeNa+ Cation.
    Optics and Spectroscopy, 86(3) 377-382 (1999).
    Optika i Spectroscopiya (in Russian), 86(3) 432-437 (1999).
    Abstract

1998

    1997
  • Mosyagin, N.S., Titov, A.V. and Latajka, Z.:
    Generalized Relativistic Effective Core Potential. II. Gaussian expansions of potentials and pseudospinors for atoms Hg through Rn.
    Int.J.Quant.Chem. 63, 1107-1122 (1997).
    Abstract
  • I.V.Abarenkov, V.L.Bulatov, R.Godby, V.Heine, M.C.Payne, P.V.Souchko, A.V.Titov, and I.I.Tupitsyn,
    Electronic structure multiconfigurational calculation of a small cluster embedded in an LDA host.
    Phys.Rev.B, 56, 1743-1750 (1997).
    Abstract
  • M.G.Kozlov, A.V.Titov, N.S.Mosyagin and P.V.Souchko:
    Enhancement of the electric dipole moment of the electron in BaF molecule.
    E-print: http://xxx.lanl.gov/abs/physics/9707011,
    Phys.Rev.A, 56, R3326-R3329  (1997).
    Abstract
  • A.V.Titov and N.S.Mosyagin:
    Generalized Relativistic Effective Core Potential Method: Theoretical grounds
    Preprint PNPI No 2182 (Petersburg Nuclear Physics Institute, St.-Petersburg), 81pp.
    Abstract
    1996
  • Titov, A.V.:
    A Two-step Method of Calculation of Electronic Structure of Molecules with Heavy Atoms. Theoretical Aspect.
    Int.J.Quant.Chem., 57, 453-463 (1996).
    Abstract
  • Batuev, V.A., Kuznetsov, V.G., Titov, A.V., Tupitsyn, I.I., Mosyagin, N.S. and Abarenkov, I.V.:
    Ab initio calculations of Ag2, Ag2+ with Effective Core Potential: Spectroscopic constants and low-lying electronic states.
    Preprint PNPI No 2095 (Petersburg Nuclear Physics Institute, St.-Petersburg,1996), 26 pp.;
    Abstract
    Multiconfiguration Calculations of the Electron Structure of Ag2 and with the Aid of the Effective Core Potential: I. Atomic Calculations and Construction of an Effective Core Potential for Ag.
    Optics and Spectroscopy, 84(3),307-312, [357-363 in Russian issue], (1998);
    Multiconfiguration Calculations of the Electronic Structure of Ag2 and with an Effective Core Potential: II. Spectroscopic Constants and Low-Lying Electronic States.
    Optics and Spectroscopy, 87(6),877-897, [963-973 in Russian issue], (1999).
    Abstract (in Russian)
  • A.V.Titov, N.S.Mosyagin, and V.F.Ezhov:
    P,T-Odd Spin-Rotational Hamiltonian for YbF Molecule.
    Phys.Rev.Lett., 77, 5346-5349 (1996).
    Abstract
    1995
  • Tupitsyn, I.I., Mosyagin, N.S. and Titov, A.V.:
    Generalized Relativistic Effective Core Potential. I. Numerical calculations for atoms Hg through Bi.
    J.Chem.Phys., 103 6548-6555 (1995).
    Abstract
  • Titov, A.V. and Mosyagin, N.S.:
    Self-Consistent Relativistic Effective Core Potential for Transition Metal Atoms: Cu, Ag and Au.
    Structural Chemistry 6, 317-321 (1995).
    Abstract
    1994
  • Mosyagin, N.S., Titov, A.V. and Tulub, A.V.:
    Generalized-effective-core-potential method: Potentials for the atoms Xe, Pd and Ag.
    Phys.Rev.A, 50, 2239-2248 (1994).
    Abstract
    1993
  • Titov, A.V.:
    Variational Principle for Transition Matrix.
    Int.J.Quant.Chem., 45, 71-85 (1993).
    Abstract
    1992
  • Titov, A.V.:
    Matrix Elements of the U(2n) Generators in the Spin-Orbit Basis.
    Int.J.Quant.Chem., 42, 1711-1716 (1992).
    Abstract
  • Dmitriev, Yu.Yu., Khait, Yu.G., Kozlov, M.G., Labzovsky, L.N., Mitrushenkov, A.O., Shtoff, A.V. and Titov, A.V.:
    Calculation of the spin-rotational Hamiltonian including P- and P,T-odd week interaction terms for HgF and PbF molecules.
    Phys.Lett.A, 167, 280-286 (1992).
    Abstract
    1991
  • Titov, A.V., Mitrushenkov, A.O. and Tupitsyn, I.I.:
    Effective core potential for pseudo-orbitals with nodes.
    Chem.Phys.Lett., 185, 330-334 (1991).
    Abstract
    1988
  • Yu.Yu.Dmitriev, A.V.Titov and A.V.Shtoff:
    Generalized Brillouin Theorem and Calculation of Transition Matrices and Energies for Atoms and Molecules,
    in: "Mnogochastichnie effecti v Atomah", ed. U.Safronova (Academy of Sciences USSR, Moscow, 1988) 90-109 [in Russian].
    1987
  • Kozlov, M.G., Dmitriev, Yu.Yu., Fomichev, V.I., Labzovsky, L.N. and Titov, A.V. :
    Calculation of the P- and T-odd spin rotational Hamiltonian of the PbF molecule.
    J. Phys. B: At. and Mol. Phys. 20, 4939-4948, (1987).
    Abstract
    1985
  • Dmitriev, Yu.Yu., Kozlov, M.G., Labzovsky, L.N. and Titov, A.V.
    EDM of the PbF molecule induced by P,T-nonconcerving neutral current.
    Preprint LNPI No 1046 (Leningrad Nuclear Physics Institute, Leningrad), 18 pp. (in Russian)
  • Dmitriev,Yu.Yu. and Titov, A.V. :
    Generalized Brillouin theorem and self-consistent approximation for transition density matrix.
    Vestnic LGU (Leningrad University, Leningrad), No 18, 15-21, (1985) (in Russian)