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Theoretical study of PbO and the PbO anion
Title Theoretical study of PbO and the PbO anion Par.title Teoretická štúdia PbO a PbO aniónu Author info Miroslav Iliaš ... [et al.] Author Iliaš Miroslav 1975- (40%) UMBFP08 - Katedra chémie
Co-authors Jensen Hans Jorgen Aagaard (15%)
Kellö Vladimír (15%)
Roos Björn O.
Urban Miroslav
Source document Chemical physics letters. Vol. 408, no. 4-6 (2005), pp. 210-215. - Amsterdam : Elsevier B.V., 2005 Keywords PbO anion relativistic effects correlation effects Language English Country Netherlands systematics 54 Annotation PbO and PbO- were studied utilizing CCSD(T), CASSCF/CASPT2, and the Fock Space FSCCSD methods Public work category ADC No. of Archival Copy 22447 Repercussion category LAURY, Marie L. - WILSON, Angela K. Examining the heavy p-block with a pseudopotential-based composite method : atomic and molecular applications of rp-ccCA. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 137, no. 21, article no. 214111.
LI, Zhendong - XIAO, Yunlong - LIU, Wenjian. On the spin separation of algebraic two-component relativistic Hamiltonians. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 137, no. 15, article no. 154114.
ZOU, Wenli - FILATOV, Michael - CREMER, Dieter. Development, implementation, and application of an analytic second derivative formalism for the normalized elimination of the small component method. In Journal of chemical theory and computation. ISSN 1549-9618, 2012, vol. 8, no. 8, pp. 2617-2629.
AUTSCHBACH, Jochen. Perspective : relativistic effects. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 136, no. 15, article no. 150902.
BORSCHEVSKY, Anastasia - ZELOVICH, Tamar - ELIAV, Ephraim - KALDOR, Uzi. Precision of calculated static polarizabilities : Ga, In and Tl atoms. In Chemical physics. ISSN 0301-0104, 2012, vol. 395, pp. 104-107.
WANG, Dongqi - VAN GUNSTEREN, Wilfred F. - CHAI, Zhifang. Recent advances in computational actinoid chemistry. In Chemical society reviews. ISSN 0306-0012, 2012, vol. 41, no. 17, pp. 5836-5865.
PENG, Daoling - REIHER, Markus. Exact decoupling of the relativistic Fock operator. In Theoretical chemistry accounts. ISSN 1432-881X, 2012, vol. 131, no. 1, article no. 1081.
CHENG, Lan - GAUSS, Juergen. Analytic second derivatives for the spin-free exact two-component theory. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 135, no. 24, article no. 244104.
BELOY, K. - HAUSER, A.W. - BORSCHEVSKY, A. - FLAMBAUM, V.V. - SCHWERDTFEGER, P. Effect of alpha variation on the vibrational spectrum of Sr-2. In Physical review A. ISSN 1050-2947, 2011, vol. 84, no. 6, article no. 062114.
SAUE, Trond. Relativistic Hamiltonians for chemistry : a primer. In Chemphyschem. ISSN 1439-4235, 2011, vol. 12, no. 17, pp. 3077-3094.
ZOU, Wenli - FILATOV, Michael - CREMER, Dieter. An improved algorithm for the normalized elimination of the small-component method. In Theoretical chemistry accounts. ISSN 1432-881X, 2011, vol. 130, no. 4-6, pp. 633-644.
CHENG, Lan - GAUSS, Juergen. Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 135, no. 8, article no. 084114.
ZOU, Wenli - FILATOV, Michael - CREMER, Dieter. Development and application of the analytical energy gradient for the normalized elimination of the small component method. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 134, no. 24, article no. 244117.
BORSCHEVSKY, A. - BELOY, K. - FLAMBAUM, V.V. - SCHWERDTFEGER, P. Sensitivity of ultracold-atom scattering experiments to variation of the fine-structure constant. In Physical review A. ISSN 1050-2947, 2011, vol. 83, no. 5, article no. 052706.
NATARAJ, Huliyar S. - KALLAY, Mihaly - VISSCHER, Lucas. General implementation of the relativistic coupled-cluster method. In Journal of chemical physics. ISSN 0021-9606, 2010, vol. 133, no. 23, article no. 234109.
MASYS, S. - MICKEVICIUS, S. - GREBINSKIJ, S. - JONAUSKAS, V. Electronic structure of LaNiO3-x thin films studied by x-ray photoelectron spectroscopy and density functional theory. In Physical review B. ISSN 1098-0121, 2010, vol. 82, no. 16, article no. 165120.
KING, Rollin A. - SIDDIQI, Ali - ALLEN, Wesley D. - SCHAEFER, Henry F. Chemistry as a function of the fine-structure constant and the electron-proton mass ratio. In Physical review A. ISSN 1050-2947, 2010, vol. 81, no. 4, article no. 042523.
Van WUELLEN, Christoph - NAGEL, WE - KRONER, DB - RESCH, MM. How do eigenfunctions of Douglas-Kroll operators behave in the vicinity of point-like nuclei? In High performance computing in science and engineering '09. Berlin : Springer-verlag Berlin, 2010. ISBN 978-3-642-04664-3, pp. 139-146.
LIU, Wenjian. Ideas of relativistic quantum chemistry. In Molecular physics. ISSN 0026-8976, 2010, vol. 108, no. 13, pp. 1679-1706.
LIU, Wenjian - PENG, Daoling. Exact two-component Hamiltonians revisited. In Journal of chemical physics. ISSN 0021-9606, 2009, vol. 131, no. 3, article no. 031104.
Van WUELLEN, Christoph. On the eigenfunctions of the Douglas-Kroll operator. In Chemical physics. ISSN 0301-0104, 2009, vol. 356, no. 1-3, pp. 199-204.
PENG, Daoling - LIU, Wenjian - XIAO, Yunlong - CHENG, Lan. Making four- and two-component relativistic density functional methods fully equivalent based on the idea of "from atoms to molecule". In Journal of chemical physics. ISSN 0021-9606, 2007, vol. 127, no. 10, article no. 104106.
LIU, Haitao - WANG, Shanying - ZHOU, Gang - WU, Jian - DUAN, Wenhui. Structures and stabilities of small lead oxide clusters PbmOn (m=1-4,n=1-2m). In Journal of chemical physics. ISSN 0021-9606, 2007, vol. 126, no. 13, article no. 134705.
LIU, Wenjian - KUTZELNIGG, Werner. Quasirelativistic theory. II. Theory at matrix level. In Journal of chemical physics. ISSN 0021-9606, 2007, vol. 126, no. 11, article no. 114107.
KUTZELNIGG, W. - LIU, W.J. Quasirelativistic theory I. Theory in terms of a quasi-relativistic operator. In Molecular physics. ISSN 0026-8976, 2006, vol. 104, no. 13-14, pp. 2225-2240.
CHENG, Lan - GAUSS, Juergen. Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 16, article no. 164107.
CHENG, Lan - STOPKOWICZ, Stella - GAUSS, Juergen. Analytic energy derivatives in relativistic quantum chemistry. In International journal of quantum chemistry. ISSN 0020-7608, 2014, vol. 114, no. 17, pp. 1108-1127.
CREMER, Dieter - ZOU, Wenli - FILATOV, Michael. Dirac-exact relativistic methods : the normalized elimination of the small component method. In Wiley interdisciplinary reviews - computational molecular science. ISSN 1759-0876, 2014, vol. 4, no. 5, pp. 436-467.
BORSCHEVSKY, A. - PERSHINA, V. - ELIAV, E. - KALDOR, U. Relativistic coupled cluster study of diatomic compounds of Hg, Cn, and Fl. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 8, article no. 084301.
LI, Zhendong - XIAO, Yunlong - LIU, Wenjian. On the spin separation of algebraic two-component relativistic Hamiltonians : molecular properties. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 5, article no. 054111.
FILATOV, Michael - ZOU, Wenli - CREMER, Dieter. Calculation of response properties with the normalized elimination of the small component method. In International journal of quantum chemistry. ISSN 0020-7608, 2014, vol. 114, no. 15, pp. 993-1005.
SVOBODA, Ondrej - SLAVICEK, Petr. Is nitrate anion photodissociation mediated by singlet-triplet absorption? In Journal of physical chemistry letters. ISSN 1948-7185, 2014, vol. 5, no. 11, pp. 1958-1962.
ZOBEL, J. Patrick - KRYZHEVOI, Nikolai V. - PERNPOINTNER, Markus. Communication : electron transfer mediated decay enabled by spin-orbit interaction in small krypton/xenon clusters. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 140, no. 16, article no. 161103.
AUTSCHBACH, Jochen. Relativistic calculations of magnetic resonance parameters : background and some recent developments. In Philosophical transactions of the royal society A : mathematical physical and engineering sciences. ISSN 1364-503X, 2014, vol. 372, no. 2011, article no. 20120489.
MILNE, Bruce F. Enhancement of nonlinear optical properties in late group 15 tetrasubstituted cubanes. In Dalton transactions. ISSN 1477-9226, 2014, vol. 43, no. 17, pp. 6333-6338.
NORO, Takeshi - SEKIYA, Masahiro - KOGA, Toshikatsu. Sapporo-(DKH3)-nZP (n = D, T, Q) sets for the sixth period s-, d-, and p-block atoms. In Theoretical chemistry accounts. ISSN 1432-881X, 2013, vol. 132, no. 5, article no. 1363.
SAUE, Trond - SIMOS, TE - MAROULIS, G. Relativistic Hamiltonians for Chemistry. In ICCMSE 2009 : international conference of computational methods in sciences and engineering. Melville : AIP, 2012. ISBN 978-0-7354-1122-7, pp. 219-227.
NEMOTO, Keisuke - ABE, Minori - SEINO, Junji - HADA, Masahiko. An Ab initio study of nuclear volume effects for isotope fractionations using two-component relativistic methods. In Journal of computational chemistry. ISSN 0192-8651, 2015, vol. 36, no. 11, pp. 816-820.
VERMA, Prakash - DERRICOTTE, Wallace D. - EVANGELISTA, Francesco A. Predicting near edge X-ray absorption spectra with the spin-free exact-two-component Hamiltonian and orthogonality constrained density functional theory. In Journal of chemical theory and computation. ISSN 1549-9618, 2016, vol. 12, no. 1, pp. 144-156.
IVANOV, A. S. - ZHANG, X. - WANG, H. - BOLDYREV, A. I. - GANTEFOER, G. - BOWEN, K. H. - CERNUSAK, I. Anion photoelectron spectroscopy and CASSCF/CASPT2/RASSI study of La-n(-) (n=1, 3-7). In Journal of physical chemistry A. ISSN 1089-5639, 2015, vol. 119, no. 46, pp. 11293-11303.
RAMPINO, Sergio - STORCHI, Loriano - BELPASSI, Leonardo. Gold-superheavy-element interaction in diatomics and cluster adducts : a combined four-component Dirac-Kohn-Sham/charge-displacement study. In Journal of chemical physics. ISSN 0021-9606, 2015, vol. 143, no. 2, article no. 024307.
SAUE, Trond - VISSCHER, Lucas. Relativistic all-electron approaches to the study of f element chemistry. In Computational methods in Lanthanide and actinide chemistry. Oxford : Blackwell science publication, 2015. ISBN 978-1-118-68830-4, pp. 55-87.
AUTSCHBACH, Jochen - GOVIND, Niranjan - ATTA-FYNN, Raymond - BYLASKA, Eric J. - WEARE, John W. - DE JONG, Wibe A. Computational tools for predictive modeling of properties in complex actinide systems. In Computational methods in Lanthanide and actinide chemistry. Oxford : Blackwell science publication, 2015. ISBN 978-1-118-68830-4, pp. 299-342.
SOUTH, Christopher - SHEE, Avijit - MUKHERJEE, Debashis - WILSON, Angela K. - SAUE, Trond. 4-component relativistic calculations of L-3 ionization and excitations for the isoelectronic species UO22+, OUN+ and UN2. In Physical chemistry chemical physics. ISSN 1463-9076, 2016, vol. 18, no. 31, pp. 21010-21023.
HELMICH-PARIS, Benjamin - REPISKY, Michal - VISSCHER, Lucas. Laplace-transformed atomic orbital-based Moller-Plesset perturbation theory for relativistic two-component hamiltonians. In Journal of chemical physics. ISSN 0021-9606, 2016, vol. 145, no. 1.
LUO, Wang - LI, Rui - GAI, Zhiqiang - AI, RuiBo - ZHANG, Hongmin - ZHANG, Xiaomei - YAN, Bing. Configuration interaction studies on the spectroscopic properties of PbO including spin-orbit coupling. In Chinese physics B. ISSN 1674-1056, 2016, vol. 25, no. 7.
MELTON, Cody A. - ZHU, Minyi - GUO, Shi - AMBROSETTI, Alberto - PEDERIVA, Francesco - MITAS, Lubos. Spin-orbit interactions in electronic structure quantum Monte Carlo methods. In Physical review A. ISSN 2469-9926, 2016, vol. 93, no. 4.
HELMICH-PARIS, Benjamin - HATTIG, Christof - VAN WUELLEN, Christoph. Spin-free CC2 implementation of induced transitions between singlet ground and triplet excited states. In Journal of chemical theory and computation. ISSN 1549-9618, 2016, vol. 12, no. 4, pp. 1892-1904.
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.
VERMA, Prakash - DERRICOTTE, Wallace D. - EVANGELISTA, Francesco A. Predicting Near Edge X-ray Absorption Spectra with the Spin-Free Exact-Two-Component Hamiltonian and Orthogonality Constrained Density Functional Theory. In Journal of chemical theory and computation. ISSN 1549-9618, 2016, vol. 12, no. 1, pp. 144-156.
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