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Inversion levels of H3O+ as a probe for the basis set convergence in traditional and explicitly correlated coupled-cluster calculations
Title Inversion levels of H3O+ as a probe for the basis set convergence in traditional and explicitly correlated coupled-cluster calculations Author Rajamäki T. Co-authors Noga Jozef 1955 SAVANOCH - Ústav anorganickej chémie SAV Valiron Pierre Halonen L. Source document Molecular Physics. Vol. 102, no. 21-22 (2004), p. 2259-2268 Language eng - English Country GB - Great Britian Document kind rozpis článkov z periodík (rbx) Citations AGUILERA-IPARRAGUIRRE, J. - BOESE, A.D. - KLOPPER, W. - RUSCIC, B. Accurate ab initio computation of thermochemical data for C3Hx (x=0,...,4) species. In CHEMICAL PHYSICS. ISSN 0301-0104, MAY 4 2008, vol. 346, no. 1-3, p. 56-68. YANG, J. - HATTIG, C. Highly accurate CCSD(R12) and CCSD(F12) optical response properties using standard triple-zeta basis sets. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, AUG 21 2009, vol. 131, no. 7. BISCHOFF, F.A. - WOLFSEGGER, S. - TEW, D.P. - KLOPPER, W. Assessment of basis sets for F12 explicitly-correlated molecular electronic-structure methods. In MOLECULAR PHYSICS. ISSN 0026-8976, 2009, vol. 107, no. 8-12, Sp. Iss. SI, p. 963-975. YANG, J. - HATTIG, C. Structures and harmonic vibrational frequencies for excited states of diatomic molecules with CCSD(R12) and CCSD(F12) models. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, MAR 28 2009, vol. 130, no. 12. KOZLOV, M. G. - LEVSHAKOV, S. A. SENSITIVITY OF THE H3O+ INVERSION-ROTATIONAL SPECTRUM TO CHANGES IN THE ELECTRON-TO-PROTON MASS RATIO. In ASTROPHYSICAL JOURNAL, 2011, vol.726, no.2. TEW, David P. - HAETTIG, Christof - BACHORZ, Rafal A. - KLOPPER, Wim - CARSKY, P - PALDUS, J - PITTNER, J. EXPLICITLY CORRELATED COUPLED-CLUSTER THEORY. In RECENT PROGRESS IN COUPLED CLUSTER METHODS: THEORY AND APPLICATIONS, 2010, vol.11, no., 535. KLOPPER, Wim - MANBY, Frederick R. - TEN-NO, Seiichiro - VALEEV, Edward F. R12 methods in explicitly correlated molecular electronic structure theory. In INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 2006, vol.25, no.3, 427. SPIEGELMAN, F. - RAPACIOLI, M. - SIMON, A. - PINO, T - DARTOIS, E. Perspectives from Quantum Chemistry for molecules and nanograins with astrophysical Interest. In CHEMISTRY IN ASTROPHYSICAL MEDIA, ASTROHP 2010, 2011, vol.18, no. HAETTIG, Christof - KLOPPER, Wim - KOEHN, Andreas - TEW, David P. Explicitly Correlated Electrons in Molecules. In CHEMICAL REVIEWS. ISSN 0009-2665, 2012, vol. 112, no. 1, pp. 4. MELNIKOV, Vladlen V. - YURCHENKO, Sergei N. - TENNYSON, Jonathan - JENSEN, Per. Radiative cooling of H3O+ and its deuterated isotopologues. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, 2016, vol. 18, no. 37, pp. 26268-26274. YURCHENKO, S. N. - TENNYSON, Jonathan - MILLER, Steve - MELNIKOV, V. V. - O'DONOGHUE, J. - MOORE, L. ExoMol line lists XL. Rovibrational molecular line list for the hydronium ion (H3O+). In MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY. ISSN 0035-8711, 2020, vol. 497, no. 2, pp. 2340-2351. Dostupné na: https://doi.org/10.1093/mnras/staa2034. Category ADCA - Scientific papers in foreign journals registered in Current Contents Connect with IF (impacted) Category of document (from 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Type of document článok Year 2004 Registered in WOS Registered in SCOPUS Registered in CCC DOI 10.1080/00268970412331287197 
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