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Volumn 104, Issue 31, 2000, Pages 7370-7374

Molecules MH3 (M = Cr, Mo, W) are pyramidal: CCSD(T) ab initio study of structure and vibrational dynamics

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CHROMIUM COMPOUNDS; GROUND STATE; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; MOLYBDENUM COMPOUNDS; TUNGSTEN COMPOUNDS;

EID: 0034249688     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp001087d     Document Type: Article
Times cited : (16)

References (30)
  • 10
    • 0004067957 scopus 로고
    • Schaefer, H. F., III, Ed.; Plenum Press: New York, This exponent was obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, 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, WA 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information
    • Dunning, T. H.; Hay, P. J. In Methods of electronic structure theory; Schaefer, H. F., III, Ed.; Plenum Press: New York, 1977; Vol. 2. This exponent was obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, 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, WA 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information.
    • (1977) Methods of Electronic Structure Theory , vol.2
    • Dunning, T.H.1    Hay, P.J.2
  • 17
    • 33646096856 scopus 로고
    • Doctor in Chemistry Thesis, Moscow State University
    • Solomonik, V. G., Doctor in Chemistry Thesis, Moscow State University, 1993.
    • (1993)
    • Solomonik, V.G.1
  • 26
    • 33646103546 scopus 로고    scopus 로고
    • note
    • 3ν 1.6178 107.00 -1046.1700019 1665 493 1691 612 Dr. Pye also contacted the author of ref 4 who pointed out that his calculations were done before gradient optimization techniques were available in the program used so that an incorrect structure was predicted due to the partial energy-only optimization.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.