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Comparative study of electron correlation and relativistic effects in CuF, AgF, and AuF
Title Comparative study of electron correlation and relativistic effects in CuF, AgF, and AuF Par.title Porovnávacia štúdia elektrónovo-korelačných a relativistických efektov v CuF, AgF a AuF Author info Miroslav Iliaš, Peter Furdík, Miroslav Urban Author Iliaš Miroslav 1975- (60%) UMBFP08 - Katedra chémie
Co-authors Furdík Peter (20%)
Urban Miroslav (20%)
Source document The Journal of Physical Chemistry A. Vol. 102, no. 27 (1998), pp. 5263-5268. - Washington : The American Chemical Society, 1998 Keywords electron correlation relativistic effects CuF AgF AuF Language English Country United States of America systematics 54 Annotation Spectroscopic and electric properties of the series of diatomic molecules FCu, FAg, and FAu are calculated using the coupled cluster CCSD(T) method and considering relativistic effects by the no-pair one-component Douglas−Kroll−Hess approximation. Public work category ADC No. of Archival Copy 22482 Repercussion category WANG, Xuefeng - ANDREWS, Lester - WILLMANN, Knut et al. Investigation of gold fluorides and nable gas complexes by matrix-isolation spectroscopy and quantum-chemical calculations. In Angewandte chemie-international edition. ISSN 1433-7851, 2012, vol. 51, no. 42, pp. 10628-10632.
LI, Zhongjun - ZHANG, Jing - MENG, Damin - YU, Yuanqin. Electronic structure and bonding characters of the two lowest states of copper, silver, and gold monocarbides. In Computational and theoretical and theoretical chemistry. ISSN 2210-271X, 2011, vol. 966, no. 1-3, pp. 97-104.
ALIPOUR, Mojtaba - MOHAJERI, Afshan. On the performance of density functional schemes for computing the static dipole polarizability of 4d transition-metal monohalides. In Molecular physics. ISSN 0026-8976, 2011, vol. 109, no. 11, pp. 1439-1452.
BUTLER, Elissa K. - KNURR, Benjamin J. - MANKE, Kara J. et al. Excited electronic states of AuF. In Journal of physical chemistry A. ISSN 1089-5639, 2010, vol. 114, no. 14, pp. 4831-4834.
WANG, Fang - STEIMLE, Timothy C. Hyperfine interaction and Stark effect in the b (3)Pi-X (1)Sigma(+)(0,0) band of copper monofluoride, CuF. In Journal of chemical physics. ISSN 0021-9606, 2010, vol. 132, no. 5, article no. 054301.
KRAKA, Elfi - FILATOV, Michael - CREMER, Dieter. Comparison of gold bonding with mercury bonding. In Croatica chemica acta. ISSN 0011-1643, 2009, vol. 82, no. 1, pp. 233-243.
ROITHOVA, Jana - SCHROEDER, Dedef. Theory meets experiment : gas-phase chemistry of coinage metals. In Coordination chemistry reviews. ISSN 0010-8545, 2009, vol. 253, no. 5-6, pp. 666-677.
KOUKOUNAS, Constantine - MAVRIDIS, Aristides. Ab initio study of the diatomic fluorides FeF, CoF, NiF, and CuF. In Journal of physical chemistry A. ISSN 1089-5639, 2008, vol. 112, no. 44, pp. 11235-11250.
FERRAO, Luiz Fernando A. - ROBERTO-NETO, Orlando - MACHADO, Francisco B. C. Electronic structure of CuXy (X = B, C, N, O, F; y=0,+1,-1). In International journal of quantum chemistry. ISSN 0020-7608, 2008, vol. 108, no. 13, pp. 2512-2522.
WILLIAMS, T. Gavin - WILSON, Angela K. Importance of the quality of metal and ligand basis sets in transition metal species. In Journal of chemical physics. ISSN 0021-9606, 2008, vol. 129, no. 5, article no. 054108.
BELPASSI, Leonardo - INFANTE, Ivan - TARANTELLI, Francesco - VISSCHER, Lucas. The chemical bond between Au(I) and the noble gases. Comparative study of NgAuF and NgAu(+) (Ng = Ar, Kr, Xe) by density functional and coupled cluster methods. In Journal of the American chemical society. ISSN 0002-7863, 2008, vol. 130, no. 3, pp. 1048-1060.
DAVID, Jorge - RESTREPO, Albeiro. Relativistic effects on the nuclear magnetic shielding in the MF (M=Cu, Ag, Au) series. In Physical review A. ISSN 1050-2947, 2007, vol. 76, no. 5, article no. 052511.
CHENG, L. - WANG, M. Y. - WU, Z. J. - SU, Z. M. Electronic structures and chemical bonding in 4d transition metal monohalides. In Journal of computational chemistry. ISSN 0192-8651, 2007, vol. 28, no. 13, pp. 2190-2202.
RAMIREZ-SOLIS, A. The spectroscopy of copper and silver monohalides : what modern quantum chemistry can and cannot do. In Theoretical chemistry accounts. ISSN 1432-881X, 2006, vol. 116, no. 4-5, pp. 641-654.
MULLER-ROSING, H. C. - SCHULZ, A. - HARGITTAI, M. Structure and bonding in silver halides. A quantum chemical study of the monomers : Ag2X, AgX, AgX2, and AgX3 (X = F, Cl, Br, I). In Journal of the American chemical society. ISSN 0002-7863, 2005, vol. 127, no. 22, pp. 8133-8145.
MAZEJ, Z. - BENKIC, P. Copper(I) hexafluoroantimonate an example of a compound with Cu-I in a solely fluorine environment. In Journal of fluorine chemistry. ISSN 0022-1139, 2005, vol. 126, no. 5, pp. 803-808.
SCHRODER, D. - Van WULLEN, C. - SCHWARZ, H. - KLAPOTKE, T. M. Stability of gaseous thallium monofluoride as TIF0, TIF+, and TIF2+. In Angewandte chemie-international edition. ISSN 1433-7851, 2005, vol. 44, no. 27, pp. 4254-4456.
PYYKKO, P. Theoretical chemistry of gold. In Angewandte chemie-international edition. ISSN 1433-7851, 2004, vol. 43, no. 34, pp. 4412-4456.
ZHANG, X. P. - GUO - WANG, T. T. et al. Laser spectroscopy of jet-cooled CuF in visible region. In Chinese physics. ISSN 1009-1963, 2003, vol. 12, no. 8, pp. 851-855.
OKABAYASHI, T. - YAMAZAKI, E. - TSUKAMOTO, K. - TANIMOTO, M. Millimeter- and submillimeter-wave spectra of AuCl and AuBr in the X-1 Sigma(+) electronic ground states. In Journal of molecular spectroscopy. ISSN 0022-2852, 2003, vol. 220, no. 2, pp. 155-161.
HARGITTAI, M. - SCHWERDTFEGER, P. - REFFY, B. - BROWN, R. The molecular structure of different species of cuprous chloride from gas-phase electron diffraction and quantum chemical calculations. In Chemistry-A European journal. ISSN 0947-6539, 2003, vol. 9, no. 1, pp. 327-333.
OKABAYASHI, T. - NAKAOKA, Y. - YAMAZAKI, E. - TANIMOTO, M. Millimeter- and submillimeter-wave spectroscopy of AuF in the ground X-1 Sigma(+) state. In Chemical physics letters. ISSN 0009-2614, 2002, vol. 366, no. 3-4, pp. 406-411.
GUICHEMERRE, M. - CHAMBAUD, G. - STOLL, H. Electronic structure and spectroscopy of monohalides of metals of group I-B. In Chemical physics. ISSN 0301-0104, 2002, vol. 280, no. 1-2, pp. 71-102.
BROWN - SCHWERDTFEGER, P. - SCHRODER, D. - SCHWARZ, H. Experimental and theoretical studies of diatomic gold halides. In Journal of the American society for mass spectrometry. ISSN 1044-0305, 2002, vol. 13, no. 5, pp. 485-492.
SCHULZ, A. - HARGITTAI, M. Structural variations and bonding in gold halides : a quantum chemical study of monomeric and dimeric gold monohalide and gold trihalide molecules, AuX, Au2X2, AuX3, and Au2X6 (X = F, Cl, Br, I). In Chemistry : a European journal. ISSN 0947-6539, 2001, vol. 7, no. 17, pp. 3657-3670.
OKABAYASHI, T. - YAMAZAKI, E. - HONDA, T. - TANIMOTO, M. Millimeter- and submillimeter-wave spectra of CuF and AgF in the X-1 Sigma+ electronic ground states. In Journal of molecular spectroscopy. ISSN 0022-2852, 2001, vol. 209, no. 1, pp. 66-70.
GROCHALA, W. - HOFFMANN, R. Real and hypothetical intermediate-valence Ag-II/Ag-III and Ag-II/Ag-I fluoride systems as potential superconductors. In Angewandte chemie-international edition. ISSN 1433-7851, 2001, vol. 40, no. 15, pp. 2742-2781.
ANDREEV, S. - BELBRUNO, J. J. Detection of AuF by emission spectroscopy in a hollow cathode discharge. In Chemical physics letters. ISSN 0009-2614, 2000, vol. 329, no. 5-6, pp. 490-494.
EVANS, C. J. - GERRY, M. C. L. The pure rotational spectra of AuCl and AuBr. In Journal of molecular spectroscopy. ISSN 0022-2852, 2000, vol. 203, no. 1, pp. 105-117.
HARGITTAI, M. Molecular structure of metal halides. In Chemical reviews. ISSN 0009-2665, 2000, vol. 100, no. 6, pp. 2233-2301.
EVANS, C. J. - GERRY, M. C. L. Confirmation of the existence of gold(I) fluoride, AuF : microwave spectrum and structure. In Journal of the american chemical society. ISSN 0002-7863, 2000, vol. 122, no. 7, pp. 1560-1561.
WESENDRUP, R. - LAERDAHL, J. K. - SCHWERDTFEGER, P. Relativistic effects in gold chemistry. VI. Coupled cluster calculations for the isoelectronic series AuPt-, Au-2, and AuHg+. In Journal of chemical physics. ISSN 0021-9606, 1999, vol. 110, no. 19, pp. 9457-9462.
STEIMLE, Timothy C. - ZHANG, Ruohan - QIN, Chengbing - VARBERG, Thomas D. Molecular-beam optical stark and zeeman study of the [17.8]O+-X-1 Sigma(+) (0,0) band system of AuF. In Journal of physical chemistry A. ISSN 1089-5639, 2013, vol. 117, no. 46, pp. 11737-11744.
CHEN, Hui - KONG, Xiang-Yu - ZHENG, Weijun et al. Anomalous property of Ag(BO2)(2) Hyperhalogen : does spin-orbit coupling matter? In Chemphyschem. ISSN 1439-4235, 2013, vol. 14, no. 14, pp. 3303-3308.
ATSUMI, Michiko - LINDH, Roland - GONZALEZ, Leticia et al. Ab initio and DFT analysis of the low-lying electronic states of metal dihalides : quantum chemical calculations on the neutral BrMCl (M = Cu, Ag, Au). In Physical chemistry chemical physics. ISSN 1463-9076, 2013, vol. 15, no. 25, pp. 10151-10157.
WANG, Xuefeng - ANDREWS, Lester - BROSI, Felix - RIEDEL, Sebastian. Matrix infrared spectroscopy and quantum-chemical calculations for the coinage-metal fluorides: comparisons of Ar?AuF, Ne?AuF, and Molecules MF2 and MF3. In Chemistry-A european journal. ISSN 0947-6539, 2013, vol. 19, no. 4, pp. 1397-1409.
SONG, Chongfu - TIAN, Zhimei. First principles study on the size evolution and stability of (AgF)(n) (n=1-12) clusters. In Computational and theoretical chemistry. ISSN 2210-271X, 2015, vol. 1074, pp. 157-162.
ZHANG, Ruohan - STEIMLE, Timothy C. - CHENG, Lan - STANTON, John F. The permanent electric dipole moment of gold chloride, AuCl. In Molecular physics. ISSN 0026-8976, 2015, vol. 113, no. 15-16, pp. 2073-2080.
NAJI, M. - DI LEMMA, F. - KOVACS, A. - BENES, O. - MANARA, D. - COLLE, J.Y. - PAGLIOSA, G. - RAISON, P. - KONINGS, R. J. M. Joint Raman spectroscopic and quantum chemical analysis of the vibrational features of Cs2RuO4. In Journal of Raman spectroscopy. ISSN 0377-0486, 2015, vol. 46, no. 7, pp. 661-668.
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