List of publications:
2007
-
А.Н.Петров, Н.С.Мосягин, А.В.Титов, А.В.Зайцевский, Е.А.Рыкова,
Неэмпирическое исследование ван-дер-ваальсовых взаимодействий Hg--Hg и
E112--E112, Ядерная физика 71, N6(аннот.) (2008), в печати.
Phys.Rev.A, v.76, 030501(R) (2007);
E-print: physics/0611254
-
А.В.Зайцевский, Е.А.Рыкова, А.В.Титов,
Теоретические исследования строения и свойств соединений сверхтяжелых
элементов, Успехи химии (2008), в печати.
Phys.Rev.A, v.76, 030501(R) (2007);
E-print: physics/0611254
-
R.A. Evarestov, M.V. Losev, A.I. Panin, N.S. Mosyagin, A.V. Titov
Electronic structure of crystalline uranium nitride: LCAO DFT calculations.
Phys.Stat.Sol.(b), v.245, 114 (2008)
2006
-
A.N. Petrov, N.S. Mosyagin, T.A. Isaev and A.V. Titov
Towards the electron EDM search: Theoretical study of HfF+.
Phys.Rev.A, v.76, 030501(R) (2007);
E-print: physics/0611254
-
T.A. Isaev, A.N. Petrov, N.S. Mosyagin and A.V.Titov
On search for nuclear Schiff moment in liquid xenon.
Phys.Rev.A, v.75, 032515 (2007); E-print: physics/0611171
-
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, 16, 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 ^{207}PbO 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
-
N.S.Mosyagin, M.G.Kozlov, and A.V.Titov :
All-electron Dirac-Coulomb and RECP calculations of excitation energies
for mercury with combined CI/MBPT2 method.
E-print: http://xxx.lanl.gov/abs/physics/9804013
Abstract
Additional
information on basis sets and calculation results.
-
N.S.Mosyagin and A.V.Titov :
Comment on ``Accurate relativistic effective potentials for the
sixth-row main group elements''J. Chem. Phys. 107, 9975 (1997) .
Zip'd
LaTeX file,
E-print: http://xxx.lanl.gov/abs/physics/9808006
Abstract
-
N.S.Mosyagin, M.G.Kozlov, and A.V.Titov:
The electric dipole moment of the electron in YbF molecule.
J.Phys.B, 31, L736-L767 (1998),
E-print: http://xxx.lanl.gov/abs/physics/9806001,
Abstract
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)