메뉴 건너뛰기




Volumn 251, Issue 3-4, 2007, Pages 288-327

Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities

Author keywords

Ab initio; Multiplets; Multireference; Resonance Raman; Spin orbit coupling

Indexed keywords


EID: 33846575686     PISSN: 00108545     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ccr.2006.05.019     Document Type: Review
Times cited : (293)

References (327)
  • 28
    • 33746931093 scopus 로고
    • Lipkowitz K.B., and Boyd D.B. (Eds), VCH, Heidelberg
    • Zerner M.C. In: Lipkowitz K.B., and Boyd D.B. (Eds). Reviews in Computational Chemistry vol. 2 (1990), VCH, Heidelberg 315
    • (1990) Reviews in Computational Chemistry , vol.2 , pp. 315
    • Zerner, M.C.1
  • 31
    • 0003004581 scopus 로고    scopus 로고
    • Russo N., and Salahub D.R. (Eds), Kluwer Academic, Amsterdam
    • Zerner M.C. In: Russo N., and Salahub D.R. (Eds). Metal Ligand Interactions (1996), Kluwer Academic, Amsterdam 493
    • (1996) Metal Ligand Interactions , pp. 493
    • Zerner, M.C.1
  • 50
    • 0034373424 scopus 로고    scopus 로고
    • Lipkowitz K.B., and Boyd D.B. (Eds), Wiley-VCH, New York
    • Bickelhaupt F.M., and Baerends E.J. In: Lipkowitz K.B., and Boyd D.B. (Eds). Rev. Comp. Chem. (2000), Wiley-VCH, New York 1
    • (2000) Rev. Comp. Chem. , pp. 1
    • Bickelhaupt, F.M.1    Baerends, E.J.2
  • 70
    • 33846599437 scopus 로고    scopus 로고
    • F. Neese, J. Am. Chem. Soc. (2006), in press.
  • 74
    • 23044490810 scopus 로고    scopus 로고
    • A. Fouqeau, M.E. Casida, L.M. Lawson, A. Hauser, F. Neese, J. Chem. Phys. 122 (2005), 044110/1.
  • 87
    • 33846612044 scopus 로고    scopus 로고
    • note
    • Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/25/04, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact Karen Schuchardt for further information.
  • 96
    • 0004245506 scopus 로고    scopus 로고
    • Cardiff (UK) and Stuttgart, Germany
    • Werner H.J., and Knowles P.J. MOLPRO (2005), Cardiff (UK) and Stuttgart, Germany
    • (2005) MOLPRO
    • Werner, H.J.1    Knowles, P.J.2
  • 97
    • 33846577445 scopus 로고    scopus 로고
    • K. Andersson, M. Barysz, A. Bernhardson, M.R.A. Blomberg, D.L. Cooper, M.P. Fülscher, C. de Graaf, B.A. Hess, G. Karlström, R. Lindh, P.A. Malmqvist, T. Nakajima, P. Neogrady, J. Olsen, B.O. Roos, B. Schimmelpfennig, M. Schütz, L. Seijo, L. Serrano-Andres, P.E.M. Siegbahn, J. Stalring, T. Thosteinson, V. Veryazov, P.-O. Widmark, MOLCAS, Lund, Sweden, 2002.
  • 123
    • 33846638405 scopus 로고    scopus 로고
    • K. Andersson, Multiconfigurational Perturbation Theory, Ph.D. Thesis, University of Lund, Lund, Sweden, 1992.
  • 124
  • 134
    • 33846585131 scopus 로고    scopus 로고
    • H.J.A. Jensen, T. Saue, L. Visscher, V. Bakken, E. Eliav, T. Enevoldsen, T. Fleig, O. Fossgaard, T. Helgaker, J. Laerdahl, C.V. Larsen, P. Norman, J. Olsen, M. Pernpointner, J.K. Pedersen, K. Ruud, P. Salek, J.N.P. van Stralen, J. Thyssen, O. Visser, W.T. Dirac, a relativistic ab initio electronic structure program, release dirac04.0. (http://dirac.chem.sdu.dk), 2004.
  • 142
    • 33846629597 scopus 로고    scopus 로고
    • E. Van Lenthe: The ZORA Equation, Ph.D. thesis, Vrije Universiteit Amsterdam, Amsterdam, 1996.
  • 144
    • 20844452286 scopus 로고    scopus 로고
    • F. Neese, A. Wolf, M. Reiher, T. Fleig, B.A. Hess J. Chem. Phys. 122 (2005), 204107/1.
  • 151
  • 183
    • 33846618845 scopus 로고    scopus 로고
    • R. Ahlrichs and co-workers, Universität Karlsruhe, Karlsruhe, 2006, ftp.chemie.uni-karlsruhe.de/pub/basen.
  • 192
    • 33846610661 scopus 로고    scopus 로고
    • N. I. o. S. a. Technology in, 2005.
  • 206
    • 33846572947 scopus 로고    scopus 로고
    • F. Wennmohs, M. Diedenhofen, A. Klamt, F. Neese, Manuscript in preparation, 2006.
  • 229
    • 22944443091 scopus 로고    scopus 로고
    • Lipkowitz K.B., and Boyd D.B. (Eds), Wiley-VCH, New York
    • Marian C.M. In: Lipkowitz K.B., and Boyd D.B. (Eds). Reviews in Computational Chemistry (2001), Wiley-VCH, New York
    • (2001) Reviews in Computational Chemistry
    • Marian, C.M.1
  • 311
    • 33846633382 scopus 로고    scopus 로고
    • T. Petrenko, F. Neese, in preparation.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.