Title | Comparative study of electron correlation and relativistic effects in CuF, AgF, and AuF
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Par.title | Porovnávacia štúdia elektrónovo-korelačných a relativistických efektov v CuF, AgF a AuF
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Author info | Miroslav Iliaš, Peter Furdík, Miroslav Urban
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Author | Iliaš Miroslav 1975- (60%) UMBFP08 - Katedra chémie
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Co-authors | Furdík Peter (20%) Urban Miroslav (20%)
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Source document | The Journal of Physical Chemistry A. Vol. 102, no. 27 (1998), pp. 5263-5268. - Washington : The American Chemical Society, 1998
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Keywords |
electron correlation
relativistic effects
CuF
AgF
AuF
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Language | English
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Country | United States of America
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systematics | 54
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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.
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Public work category | ADC
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No. of Archival Copy | 22482
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| 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.
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| 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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Catal.org. | BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici
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Database | xpca - PUBLIKAČNÁ ČINNOSŤ
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References | PERIODIKÁ-Súborný záznam periodika
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