Research output: Contribution to journal › Article › peer-review
Towards the search for thallium nuclear schiff moment in polyatomic molecules : Molecular properties of thallium monocyanide (TlCN). / Kudrin, A. V.; Zaitsevskii, A.; Isaev, T. A.; Maison, D. E.; Skripnikov, L. V.
In: Atoms, Vol. 7, No. 3, 62, 09.2019, p. 62.Research output: Contribution to journal › Article › peer-review
}
TY - JOUR
T1 - Towards the search for thallium nuclear schiff moment in polyatomic molecules
T2 - Molecular properties of thallium monocyanide (TlCN)
AU - Kudrin, A. V.
AU - Zaitsevskii, A.
AU - Isaev, T. A.
AU - Maison, D. E.
AU - Skripnikov, L. V.
PY - 2019/9
Y1 - 2019/9
N2 - Molecular properties of the thallium monocyanide (Tl·CN) system in its ground electronic state are studied using high-precision ab initio relativistic two-component pseudopotential replacing 60 inner-core electrons of Tl. A relativistic coupled-cluster method with single, double and perturbative triple amplitudes is employed to account for electronic correlations. Extrapolation of results to the complete basis set limit is used for all studied properties. The global potential energy minimum of Tl·CN corresponds to the linear cyanide (TlCN) isomer, while the non-rigid isocyanide-like (TlNC) structure lies by approximately 11 kJ/mol higher in energy. The procedure of restoration of the wavefunction in the "core" region of Tl atom was applied to calculate the interaction of the Tl nuclear Schiff moment with electrons. The parameter X of the interaction of the Tl nuclear Schiff moment with electrons in the linear TlCN molecule equals 7150 a.u. The prospects of using the TlCN molecule for the experimental detection of the nuclear Schiff moment are discussed.
AB - Molecular properties of the thallium monocyanide (Tl·CN) system in its ground electronic state are studied using high-precision ab initio relativistic two-component pseudopotential replacing 60 inner-core electrons of Tl. A relativistic coupled-cluster method with single, double and perturbative triple amplitudes is employed to account for electronic correlations. Extrapolation of results to the complete basis set limit is used for all studied properties. The global potential energy minimum of Tl·CN corresponds to the linear cyanide (TlCN) isomer, while the non-rigid isocyanide-like (TlNC) structure lies by approximately 11 kJ/mol higher in energy. The procedure of restoration of the wavefunction in the "core" region of Tl atom was applied to calculate the interaction of the Tl nuclear Schiff moment with electrons. The parameter X of the interaction of the Tl nuclear Schiff moment with electrons in the linear TlCN molecule equals 7150 a.u. The prospects of using the TlCN molecule for the experimental detection of the nuclear Schiff moment are discussed.
KW - Molecular electronic structure
KW - Parity and time-reversal invariance violating interactions
KW - Relativistic coupled cluster calculation
KW - Schiff moment
KW - SODIUM
KW - relativistic coupled cluster calculation
KW - parity and time-reversal invariance violating interactions
KW - TRENDS
KW - BEAM ELECTRIC RESONANCE
KW - INFRARED-SPECTRA
KW - SPECTROSCOPY
KW - molecular electronic structure
KW - POTENTIAL-ENERGY SURFACES
KW - ATOMS
KW - BASIS-SETS
KW - ALNC
KW - CYANIDE
UR - http://www.scopus.com/inward/record.url?scp=85070775343&partnerID=8YFLogxK
U2 - 10.3390/ATOMS7030062
DO - 10.3390/ATOMS7030062
M3 - Article
AN - SCOPUS:85070775343
VL - 7
SP - 62
JO - Atoms
JF - Atoms
SN - 2218-2004
IS - 3
M1 - 62
ER -
ID: 45779328