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Volumn 32, Issue 6, 1993, Pages 861-863

Gaseous Mercury(IV) Fluoride, HgF4: An Ab Initio Study

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EID: 33748227196     PISSN: 05700833     EISSN: 15213773     Source Type: Journal    
DOI: 10.1002/anie.199308611     Document Type: Article
Times cited : (59)

References (37)
  • 16
    • 84989548267 scopus 로고    scopus 로고
    • (a) Structure optimizations at the Hartree‐Fock (HF) level and with second order Møller‐Plesset perturbation theory (MP2, cf. ref. [8b]) as well as HF harmonic vibrational frequency analyses employed the Gaussian 90 and Gaussian 92 programs (cf. ref. [8c, d]). Mercury has been treated as a 20‐valence‐electron system, the 60 core electrons being replaced by an quasirelativistic multielectron‐fit pseudopotential (ref. [8 e]), as it is known that scalar relativistic effects have to be included to obtain reliable data for mercury systems (see, e.g., ref. [5]). Similar pseudopotentials have been used for Kr (8 valence electrons, ref. [8f]) and F (7 valence electrons, ref. [8g]). Contributions from spin‐orbit coupling have not been considered in the present study. The HF and MP2 calculations employed an (8s7p5d)/[6s5p3d] GTO valence basis set for Hg (ref. [8e]), a (6s6p1d)/[4s4p1d] valence basis on Kr (ref. [8f]) and (5s5p1d)/[3s3p1d] including diffuse functions on F (ref. [8h]).
  • 21
    • 84989564732 scopus 로고    scopus 로고
    • Diplom Thesis, Universität Stuttgart, 1990.
    • Nicklass, A.1
  • 22
    • 84989580569 scopus 로고    scopus 로고
    • Dissertation, Universität Stuttgart, 1989.
    • Dolg, M.1
  • 24
    • 0011682081 scopus 로고
    • For an explanation of the quadratic configuration interaction singles + doubles (QCISD) method and its extension by perturbation theoretical inclusion of triple excitations (QCISD, T), see for example
    • (1987) J. Chem. Phys. , vol.87 , pp. 5968
    • Pople, J.A.1    Head‐Gordon, M.2    Raghavachari, K.3
  • 25
    • 84989564695 scopus 로고    scopus 로고
    • (a) QCISD and QCISD(T) calculations employed 8s7p5d2f, 6s6p5d3f, and 7s7p3d1f valence bases on Hg, Kr, and F, respectively, contracted in a general contraction scheme to 4s3p3d2f, 2s2p3d2f, and 3s3p2d1f. The contraction coefficients were obtained from the corresponding atomic natural orbitals (ANO, cf. ref. [10b]). All electrons outside the pseudopotential cores have been correlated. The QCI calculations used the MOLPRO92 (cf. ref. [10c]) and Gaussian (cf. ref. [8c, d]) programs.
  • 30
    • 84989536006 scopus 로고    scopus 로고
    • 2 is 1.873 Å, in good agreement with experiment (cf. ref. [7b]).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.