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Volumn 109, Issue 4, 1998, Pages 1445-1455

A molecular dynamics study of the Cr3+ hydration based on a fully flexible hydrated ion model

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[No Author keywords available]

Indexed keywords


EID: 0001530386     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476695     Document Type: Article
Times cited : (58)

References (62)
  • 21
    • 22244466737 scopus 로고    scopus 로고
    • To obtain this energy an atomic CAS MCSCF state average calculation (5d orbitals, 3 electrons) was performed
    • To obtain this energy an atomic CAS MCSCF state average calculation (5d orbitals, 3 electrons) was performed.
  • 23
    • 0003872138 scopus 로고    scopus 로고
    • Moldy code can be obtained from the CCP5 program library
    • K. Refson, MOLDY User's Manual Rev. 2.10, Moldy code can be obtained from the CCP5 program library.
    • MOLDY User's Manual Rev. 2.10
    • Refson, K.1
  • 52
    • 0005867244 scopus 로고
    • Cr basis sets were (14s,11p,6d,3f)/[8s,6p4d,1f].
    • Cr basis sets were (14s,11p,6d,3f)/[8s,6p4d,1f]. A. J. H. Wachters, J. Chem. Phys. 52, 1033 (1970).
    • (1970) J. Chem. Phys. , vol.52 , pp. 1033
    • Wachters, A.J.H.1
  • 54
    • 0004067957 scopus 로고
    • For O basis sets in edited by H. F. Schaefer III Plenum, New York Chap. 1
    • For O basis sets: T. H. Dunning, Jr. and P. J. Hay, in Methods of Electronic Structure Theory, Vol. 3, edited by H. F. Schaefer III (Plenum, New York, 1977), Chap. 1;
    • (1977) Methods of Electronic Structure Theory , vol.3
    • Dunning Jr., T.H.1    Hay, P.J.2
  • 55


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.