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Title Systematic study and uncertainty evaluation of P, T-odd molecular enhancement factors in BaF Author info Pi A. B. Haase, Diewertje J. Doeglas ... [et al.] Author Haase Pi A. B. (5%)
Co-authors J. Doeglas Diewertje (5%)
Boeschoten Alexander (5%)
Eliav Efraim (5%)
Iliaš Miroslav 1975- (5%) UMBFP08 - Katedra chémie
Aggarwal Parul (5%)
Bethlem H. L. (5%)
Borschevsky Anastasia (5%)
Esajas Kevin (5%)
Hao Yongliang (5%)
Hoekstra Steven (5%)
Marshall Virginia R. (5%)
Meijknecht Thomas B. (5%)
Mooij Maarten C. (5%)
Steinebach Kees (5%)
Timmermans Rob G. E. (5%)
Touwen Anno P. (5%)
Ubachs Wim (5%)
Willmann Lorenz (5%)
Yin Yanning (5%)
Source document The Journal of Chemical Physics. Vol. 155, no. 3 (2021), pp. [034309-1-034309-14]. - New York : American Institute of Physics, 2021 Keywords BaF dipólový moment elektrónové vlastnosti Form. Descr. články - journal articles Language English Country United States of America Annotation In this work, we use the finite field relativistic coupled cluster approach to calculate the Wd and Ws parameters in the ground state of the BaF molecule. URL Link na plný text Public work category ADC No. of Archival Copy 50734 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
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Title Nuclear spin-dependent parity-violating effects in light polyatomic molecules Author info Yongliang Hao, Petr Navrátil ... [et al.] Author Hao Yongliang (16%)
Co-authors Navrátil Petr (12%)
Norrgard Eric B. (12%)
Iliaš Miroslav 1975- (12%) UMBFP08 - Katedra chémie
Eliav Ephraim (12%)
Timmermans Rob G. E. (12%)
Flambaum V. V. (12%)
Borschevsky Anastasia (12%)
Source document Physical Review A : covering atomic, molecular, and optical physics and quantum information. Vol. 102, no. 5 (2020), pp. 052828-1-052828-14. - Maryland : American Physical Society, 2020 Keywords nuclear-spin-dependent molekuly - molecules molecular structures merania - measurements Form. Descr. články - journal articles Language English Country United States of America URL Link na plný text Public work category ADC No. of Archival Copy 48738 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika article
Title Hyperfine structure constants on the relativistic coupled cluster level with associated uncertainties Author info Pi A. B. Haase, Ephraim Eliav ... [et al.] Author Haase Pi A. B. (20%)
Co-authors Eliav Ephraim (10%)
Iliaš Miroslav 1975- (60%) UMBFP08 - Katedra chémie
Borschevsky Anastasia (10%)
Source document The Journal of Physical Chemistry A. Vol. 124, no. 16 (2020), pp. 3157-3169. - Washington : The American Chemical Society, 2020 Keywords relativistická metóda spriahnutých klastrov atómové konštanty štiepenie Form. Descr. články - journal articles Language English Country United States of America Annotation Accurate predictions of hyperfine structure (HFS) constants are important in many areas of chemistry and physics, from the determination of nuclear electric and magnetic moments to benchmarking of new theoretical methods. We present a detailed investigation of the performance of the relativistic coupled cluster method for calculating HFS constants within the finite-field scheme. URL Link na plný text Public work category ADC No. of Archival Copy 47744 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
unrecognised
Title Nuclear anapole moment interaction in BaF from relativistic coupled-cluster theory Author info Yongliang Hao ... [et al.] Author Hao Yongliang (1%)
Co-authors Iliaš Miroslav 1975- (95%) UMBFP08 - Katedra chémie
Eliav Ephraim (1%)
Schwerdtfeger Peter (1%)
Flambaum V. V. (1%)
Borschevsky Anastasia (1%)
Source document Physical Review A : covering atomic, molecular, and optical physics and quantum information. Vol. 98, no. 3 (2018), pp. [1-9]. - Maryland : American Physical Society, 2018 Keywords nukleárny anapólový moment BaF relativistická metóda spriahnutých klastrov Language English Country United States of America systematics 54 Annotation We present high-accuracy relativistic coupled-cluster calculations of the P-odd interaction coefficient W_A describing the nuclear anapole moment effect on the molecular electronic structure. The molecule under study, BaF, is considered a promising candidate for the measurement of the nuclear anapole moment, and the preparation for the experiment is now underway [E. Altuntaş et al., Phys. Rev. Lett. 120, 142501 (2018)] Public work category ADC No. of Archival Copy 43102 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Relativistic calculations of fine atomic constants Author info Miroslav Iliaš, A. Borschevsky Author Iliaš Miroslav 1975- (80%) UMBFP08 - Katedra chémie
Co-authors Borschevsky Anastasia (20%)
Source document CESTC 2014 : Central European symposium on theoretical chemistry : book of abstracts : 21-25 September 2014, Nagybörzsöny, Hungary. S. 37. - Budapešť : Connections 2000 KFT, 2014 ; CESTC 2014 stredoeurópske sympózium Keywords kvantovochemické metódy atómové konštanty atomic constants Language English Country Hungary systematics 54 Annotation It is known that nuclear-spin-dependent (NSD) parity-violating (PV) effects can be strongly enhanced in diatomic molecules containing heavy atoms. Therefore heavy diatomic molecules are very good candidates for the successful measurement of the nuclear anapole moment, which is the dominant NSD parity violation term in heavy elements. URL http://www.cestc2014.conn2000.hu/uploads/CESTC%20Book%20of%20Abstracts_final.pdf Public work category AFG No. of Archival Copy 32649 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ unrecognised
Title Theoretical predictions of properties and volatility of chlorides and oxychlorides of group-4 elements. I. Electronic structures and properties of MCl4 and MOCl2 (M = Ti, Zr, Hf, and Rf) Par.title Teoretické predpovede vlastností a prchavosti chloridov a oxychloridov z prvkov 4.skupiny I. Elektrónové štruktúry a vlastnosti MCl4 a MOCl4 (M = Ti, Zr, Hf, and Rf) Author info V. Pershina, A. Borschevsky, M. Iliaš Author Pershina Valeria (30%)
Co-authors Borschevsky Anastasia (30%)
Iliaš Miroslav 1975- (40%) UMBFP08 - Katedra chémie
Source document The Journal of Chemical Physics. Vol. 141, no. 6 (2014), pp. 064314-064314 [1-8]. - New York : American Institute of Physics, 2014 Keywords relativistické výpočty metóda funkcionálu hustoty correlated relativistic calculations density functional method Language English Country United States of America systematics 52 Annotation Relativistic, infinite order exact two-component, density functional theory electronic structure calculations were performed for MCl4 and MOCl2 of group-4 elements Ti, Zr, Hf, and element 104, Rf, with the aim to predict their behaviour in gas-phase chromatography experiments. RfCl4 and RfOCl2 were shown to be less stable than their lighter homologs in the group, tetrachlorides and oxychlorides of Zr and Hf, respectively. The oxychlorides turned out to be stable as a bent structure, though the stabilization energy with respect to the flat one (C 2v) is very small. The trend in the formation of the tetrachlorides from the oxychlorides in group 4 is shown to be Zr < Hf < Rf, while the one in the formation of the oxychlorides from the chlorides is opposite. All the calculated properties are used to estimate adsorption energy of these species on various surfaces in order to interpret results of gas-phase chromatography experiments, as is shown in Paper II Public work category ADC No. of Archival Copy 30580 Repercussion category RUSAKOVA, Irina L. - RUSAKOV, Yurii Yu - KRIVDIN, Leonid B. Theoretical grounds of relativistic methods for calculation of spin spin coupling constants in nuclear magnetic resonance spectra. In Russian chemical reviews. ISSN 0036-021X, 2016, vol. 85, no. 4, pp. 356-426.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Relativistic study of nuclear-anapole-moment effects in diatomic molecules Par.title Relativistické štúdium jadrovo-anapólových efektov v dvojatómových molekulách Author info A. Borschevsky ... [et al.] Author Borschevsky Anastasia (40%)
Co-authors Iliaš Miroslav 1975- (40%) UMBFP08 - Katedra chémie
Dzuba V. A. (10%)
Flambaum V. V. (5%)
Schwerdtfeger Peter (5%)
Source document Physical Review A : covering atomic, molecular, and optical physics and quantum information. Vol. 88, no. 2 (2013), pp. [1-6]. - Maryland : American Physical Society, 2013 Keywords jadrovo-anapólový moment nuclear-anapole-moment relativistické efekty relativistic effects dvojatómové molekuly diatomic molecules Language English Country United States of America systematics 54 Annotation Nuclear-spin-dependent (NSD) parity violating effects are studied for a number of diatomic molecules using relativistic Hartree-Fock and density-functional theory and accounting for core polarization effects. Heavy diatomic molecules are good candidates for the successful measurement of the nuclear anapole moment, which is the dominant NSD parity violation term in heavy elements URL Link na plný text Public work category ADC No. of Archival Copy 26478 Repercussion category SKRIPNIKOV, L. V. - KUDASHOV, A. D. - PETROV, A. N. - TITOV, A. V. Search for parity- and time-and-parity-violation effects in lead monofluoride (PbF) : Ab initio molecular study. In Physical review A. ISSN 1050-2947, 2014, vol. 90, no. 6, article no. D64501.
KUDASHOV, A. D. - PETROV, A. N. - SKRIPNIKOV, L. V. et al. Ab initio study of radium monofluoride (RaF) as a candidate to search for parity- and time-and-parity-violation effects. In Physical review A. ISSN 1050-2947, 2014, vol. 90, no. 5, article no. D52513.
GLASSMAN, Zachary - MAWHORTER, Richard - GRABOW, Jens-Uwe et al. The hyperfine interaction in the odd isotope of ytterbium fluoride, (YbF)-Yb-171. In Journal of molecular spectroscopy. ISSN 0022-2852, 2014, vol. 300, pp. 7-11.
ISAEV, T. A. - BERGER, R. Periodic trends in parity-violating hyperfine coupling constants of open-shell diatomic molecules. In Journal of molecular spectroscopy. ISSN 0022-2852, 2014, vol. 300, pp. 26-30.
CAHN, S. B. - AMMON, J. - KIRILOV, E. et al. Zeeman-tuned rotational level-crossing spectroscopy in a diatomic free radical. In Physical review letters. ISSN 0031-9007, 2014, vol. 112, no. 16, article no. 163002.
SKRIPNIKOV, L. V. - PETROV, A. N. - TITOV, A. V. - MAWHORTER, R. J. - BAUM, A. L. - SEARS, T. J. - GRABOW, J-U. Further investigation of g factors for the lead monofluoride ground state. In Physical review A. ISSN 1050-2947, 2015, vol. 92, no. 3, article no. 032508.
CHOI, J. - ELLIOTT, D. S. Measurement scheme and analysis for weak ground-state-hyperfine-transition moments through two-pathway coherent control. In Physical review A. ISSN 2469-9926, 2016, vol. 93, no. 2.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title P-odd interaction constant W(A) from relativistic ab initio calculations of diatomic molecules Par.title P-nepárne interakčné konštanty WA z relativistických ab-initio výpočtov Author info A. Borschevsky ... [et al.] Author Borschevsky Anastasia (12%)
Co-authors Iliaš Miroslav 1975- (40%) UMBFP08 - Katedra chémie
Dzuba V. A. (12%)
Beloy K. (12%)
Flambaum V. V. (12%)
Schwerdtfeger Peter (12%)
Source document Physical Review A : covering atomic, molecular, and optical physics and quantum information. Vol. 85, no. 5 (2012), pp. 052509-052509 [1-7]. - Maryland : American Physical Society, 2012 Keywords Ab-initio calculations atoms electrons Language English Country United States of America systematics 54 Annotation We present ab initio calculations of the WA parameter of the P-odd spin-rotational Hamiltonian for a variety of diatomic molecules, including the group 2 and group 12 halides. The results were obtained by relativistic Dirac-Hartree-Fock and density functional theory approaches and corrected for core polarization effects. Strong enhancement of WA is found for the group 12 diatomic halides, which should be helpful in future determination of the nuclear anapole moment Public work category ADC No. of Archival Copy 22493 Repercussion category ISAEV, T. A. - BERGER, R. Periodic trends in parity-violating hyperfine coupling constants of open-shell diatomic molecules. In Journal of molecular spectroscopy. ISSN 0022-2852, 2014, vol. 300, pp. 26-30.
SIKARWAR, Manu - NAYAK, Malaya K. - GHOSH, Swapan K. Ab initio calculation of the P-odd interaction constant W-A in YbF : a relativistic configuration-interaction approach. In Journal of physics of B-atomic molecular and optical physics. ISSN 0953-4075, 2013, vol. 46, no. 17, article no. 175102.
ISAEV, T. A. - BERGER, R. Electron correlation and nuclear charge dependence of parity-violating properties in open-shell diatomic molecules. In Physical review A. ISSN 1050-2947, 2012, vol. 86, no. 6, article no. 062515.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Nuclear-spin-dependent parity violation in diatomic molecular ions Par.title Porušenie symetrie závisiacej od jadrového spinu v dvojatómových molekulových iónoch Author info A. Borschevsky,.. [et al.] Author Borschevsky Anastasia (25%)
Co-authors Iliaš Miroslav 1975- (25%) UMBFP08 - Katedra chémie
Dzuba V. A. (13%)
Beloy K. (13%)
Flambaum V. V. (12%)
Schwerdtfeger Peter (12%)
Source document Physical Review A : covering atomic, molecular, and optical physics and quantum information. Vol. 86, no. 5 (2012), pp. [1-4]. - Maryland : American Physical Society, 2013 Note 050501/R/ (2012), 050501-1-050501-4 Keywords porušenie symetrie dvojatómové molekulové ióny nuclear-spin-dependent parity violation diatomic molecular ions Language English Country United States of America Annotation Nuclear-spin-dependent (NSD) parity-violating (PV) effects can be strongly enhanced in diatomic molecules containing heavy atoms. Future measurements are anticipated to provide nuclear anapole moments and strength constants for PV nuclear forces. In light molecules, the NSD electroweak electron-nucleus interaction may also be detected. Here we calculate NSD PV effects for molecular ions. Our calculations are motivated by rapid developments in trapping techniques for such systems at low temperatures. URL Link na plný text Public work category ADC No. of Archival Copy 23545 Repercussion category VAN DEN BERG, J. E. - MATHAVAN, S. C. - MEINEMA, C. et al. Traveling-wave deceleration of SrF molecules. In Journal of molecular spectroscopy. ISSN 0022-2852, 2014, vol. 300, pp. 22-25.
VU QUANG TRAN - KARR, Jean-Philippe - DOUILLET, Albane et al. Two-photon spectroscopy of trapped HD+ ions in the Lamb-Dicke regime. In Physical review A. ISSN 1050-2947, 2013, vol. 88, no. 3, article no. D33421.
VERSOLATO, O. O. - SCHWARZ, M. - HANSEN, A. K. et al. Decay rate measurement of the first vibrationally excited state of MgH+ in a cryogenic Paul Trap. In Physical review letters. ISSN 0031-9007, 2013, vol. 111, no. 5, article no. 053002.
GUNST, J. - SURZHYKOV, A. - ARTEMYEV, A. et al. Parity-nonconservation effects on the radiative recombination of heavy hydrogenlike ions. In Physical review A. ISSN 1050-2947, 2013, vol. 87, no. 3, article no. D32714.
MIDYA, Bikashkali - TOMZA, Michal - SCHMIDT, Richard - LEMESHKO, Mikhail. Rotation of cold molecular ions inside a Bose-Einstein condensate. In Physical review A. ISSN 2469-9926, 2016, vol. 94, no. 4.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised