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Volumn 100, Issue 15, 1996, Pages 6023-6031

Quantum chemical study of the properties of molecular hydrogen complexes of osmium(II): A comparison of density functional and conventional ab initio methods

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO METHODS; BINDING ENERGY; BOND LENGTHS; DENSITY FUNCTIONAL THEORY; QUANTUM CHEMISTRY;

EID: 0030121860     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp952325l     Document Type: Article
Times cited : (43)

References (41)
  • 7
    • 33751067732 scopus 로고
    • Private communication
    • Taube, H. Private communication, 1993.
    • (1993)
  • 38
    • 33751059989 scopus 로고    scopus 로고
    • note
    • Equilibrium bond lengths of Hi calculated by these methods using the same hydrogen basis set as in the calculations of the complexes are as follows: BLYP, KH-H) = 0.766 A; B3LYP, I-(H-H) = 0.760 A (c.f. MP2, r(H-H) = 0.752 A).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.