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Volumn 7, Issue 17, 2001, Pages 3657-3670

Structural variations and bonding in gold halides: A quantum chemical study of monomeric and dimeric gold monohalide and gold trihalide molecules, AuX, Au2X2, AuX3, and Au2X6 (X = F, Cl, Br, I)

Author keywords

Gold; Halogens; Hypervalent compounds; Jahn Teller distortion; Metal metal interactions

Indexed keywords

FLUORINE; MOLECULAR STRUCTURE; POTENTIAL ENERGY;

EID: 0035801348     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/1521-3765(20010903)7:17<3657::AID-CHEM3657>3.0.CO;2-Q     Document Type: Article
Times cited : (66)

References (81)
  • 52
    • 0000766887 scopus 로고    scopus 로고
    • Effective Core Potentials
    • Proceedings, 2nd ed. (Ed.: J. Grotendorst), John von Neumann, Institute for Computing, Jülich, NIC Series, 2000
    • b) "Effective Core Potentials": M. Dolg, in Modern Methods and Algorithms of Quantum Chemistry, Vol. 3, Proceedings, 2nd ed. (Ed.: J. Grotendorst), John von Neumann, Institute for Computing, Jülich, NIC Series, 2000, pp. 507-540, 2000.
    • (2000) Modern Methods and Algorithms of Quantum Chemistry , vol.3 , pp. 507-540
    • Dolg, M.1
  • 67
    • 85037297375 scopus 로고    scopus 로고
    • note
    • Pseudo-Jahn - Teller effect occurs when two electronic states mix through vibronic coupling. Thus even a nondegenerate ground state may become unstable if the vibronic coupling to a close-lying excited state is strong. For more detail see, for example, refs. [6] and [7]. The pseudo-Jahn - Teller effect is often referred to, incorrectly, as "second-order Jahn - Teller effect."
  • 70
    • 85037317912 scopus 로고    scopus 로고
    • note
    • F being the Fock operator.
  • 73
    • 0345042108 scopus 로고
    • Natural localized molecular orbital (NLMO) bond orders of the NBO analysis; A. E. Reed, P. von R. Schleyer, J Am. Chem. Soc. 1990, 112, 1434 and also Ref. [42h].
    • (1990) J Am. Chem. Soc. , vol.112 , pp. 1434
    • Reed, A.E.1    Schleyer, P.V.R.2
  • 74
    • 85037314510 scopus 로고    scopus 로고
    • note
    • -1 for all species, in agreement with the X3-X4 bond orders. This is so small that this type of donor-acceptor interaction has only a minor effect on the X3-X4 bond length.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.