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Volumn 110, Issue 11, 2006, Pages 4093-4099

Thermochemistry of the chromium hydroxides Cr(OH) n, n = 2-6, and the oxyhydroxide CrO(OH) 4: Ab initio predictions

Author keywords

[No Author keywords available]

Indexed keywords

CORE-VALENCE CORRELATION; DIFFUSE FUNCTIONS; HEATS OF FORMATION; THERMOCHEMISTRY;

EID: 33645674091     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0564546     Document Type: Article
Times cited : (11)

References (39)
  • 10
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    • See ref 9 and references therein
    • See ref 9 and references therein.
  • 15
    • 33645692725 scopus 로고    scopus 로고
    • note
    • For Cr, the 6-311++G(d,p) set is the Wachters-Hay all-electron basis using the scaling factors of Raghavachari and Trucks.
  • 17
    • 33645672519 scopus 로고    scopus 로고
    • note
    • Obtained from the Extensible Computational Chemistry Environment Basis Set Database, version 1/02/02, 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, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by the Battelle Memorial Institue for the U.S. Department of Energy under Contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information.
  • 25
    • 84858575782 scopus 로고    scopus 로고
    • MOLPRO, a package of ab initio programs designed by Werner, H.-J. and Knowles, P. J., version 2002.3, Amos, R. D.; Bernhardsson, A.; Berning, A.; Celani, P.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Knowles, P. J.; Korona, T.; Lindh, R.; Lloyd, A. W.; McNicholas, S. J.; Manby, F. R.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Rauhut, G.; Schütz, M.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.; Werner, H.-J.
    • MOLPRO, a package of ab initio programs designed by Werner, H.-J. and Knowles, P. J., version 2002.3, Amos, R. D.; Bernhardsson, A.; Berning, A.; Celani, P.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Knowles, P. J.; Korona, T.; Lindh, R.; Lloyd, A. W.; McNicholas, S. J.; Manby, F. R.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Rauhut, G.; Schütz, M.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.; Werner, H.-J.
  • 33
    • 0038791255 scopus 로고    scopus 로고
    • Constants of diatomic molecules
    • data prepared by Gallagher, J. W.; Johnson, R. D., III. NIST Standard Reference Database Number 69; Mallard, W. G., Linstrom, P. J., Eds.; National Institute of Standards and Technology: Gaithersburg MD, February
    • Huber, K. P.; Herzberg, G. (data prepared by Gallagher, J. W.; Johnson, R. D., III). Constants of Diatomic Molecules. In NIST Chemistry WebBook; NIST Standard Reference Database Number 69; Mallard, W. G., Linstrom, P. J., Eds.; National Institute of Standards and Technology: Gaithersburg MD, February 2000 (http://webbook.nist.gov).
    • (2000) NIST Chemistry WebBook
    • Huber, K.P.1    Herzberg, G.2
  • 38
    • 84858573477 scopus 로고    scopus 로고
    • http://www.ca.sandia.gov/HiTempThermo/.
  • 39
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    • JANAF Thermochemical Tables, 3rd ed.
    • JANAF Thermochemical Tables, 3rd ed.; J. Phys. Chem. Ref. Data 1985; Vol. 14, Supplement No. 1.
    • (1985) J. Phys. Chem. Ref. Data , vol.14 , Issue.1 SUPPL.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.