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Volumn 118, Issue 20, 2003, Pages 9224-9232

Theoretical studies of the first-row transition metal phosphides

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTATIONAL METHODS; ELECTRON SPECTROSCOPY; ELECTRONIC STRUCTURE; MOLECULES; PROBABILITY DENSITY FUNCTION;

EID: 0038278463     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1568078     Document Type: Article
Times cited : (31)

References (31)
  • 18
    • 0038423778 scopus 로고    scopus 로고
    • All basis sets are taken from the web site of the EMSL Basis Set Library
    • All basis sets are taken from the web site of the EMSL Basis Set Library. http://www.emsl.pnl.gov:2080/forms/basisform.html
  • 22
    • 0004107550 scopus 로고
    • (Prentice Hall, New Jersey)
    • I. N. Levine, Quantum Chemistry (Prentice Hall, New Jersey, 1991). p. 289.
    • (1991) Quantum Chemistry , pp. 289
    • Levine, I.N.1
  • 24
    • 0038085118 scopus 로고    scopus 로고
    • note
    • 5F separation of Ti atom using the B3LYP method was 0.25 eV, which is lower than experimental value of o.81 eV (Ref. 25).
  • 26
    • 0037747519 scopus 로고    scopus 로고
    • note
    • See EPAPS Document No. E-JCPSA6-118-305320 for the population analysis of the nine transition metal phosphides. A direct link to this document may be found in the online article's HTML reference section. The document may be found in the online article's HTML reference section. The document may also be reached via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.
  • 27
    • 0038761714 scopus 로고    scopus 로고
    • (unpublished results)
    • G. H. Jeung (unpublished results).
    • Jeung, G.H.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.