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Volumn 102, Issue 17, 1998, Pages 2893-2898

A density functional study of the addition of water to SO3 in the gas phase and in aqueous solution

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0001497164     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp972146z     Document Type: Article
Times cited : (76)

References (46)
  • 22
    • 0002766042 scopus 로고
    • Computer Simulation in Chemical Physics; Allen, M. P., Tildesley, D. J., Eds.; Kluwer: Dordrecht
    • Galli, G.; Pasquarello, A. In Computer Simulation in Chemical Physics; Allen, M. P., Tildesley, D. J., Eds.; NATO ASI Series C 397; Kluwer: Dordrecht, 1993; p 261.
    • (1993) NATO ASI Series C 397 , pp. 261
    • Galli, G.1    Pasquarello, A.2
  • 25
    • 11744272586 scopus 로고    scopus 로고
    • developed by J. Hutter and the group of numerical intensive computing at the IBM Zurich Research Laboratory and M. Parrinello's group at MPI in Stuttgart, Germany
    • Hutter, J.; Parrinello, M. CPMD Code, 1995, Version 2.5, developed by J. Hutter and the group of numerical intensive computing at the IBM Zurich Research Laboratory and M. Parrinello's group at MPI in Stuttgart, Germany.
    • CPMD Code, 1995, Version 2.5
    • Hutter, J.1    Parrinello, M.2
  • 30
    • 7944235964 scopus 로고    scopus 로고
    • Vrije Universiteit: Amsterdam, The Netherlands (see: refs 41-43)
    • ADF 2.2.2 Theoretical Chemistry; Vrije Universiteit: Amsterdam, The Netherlands (see: refs 41-43).
    • ADF 2.2.2 Theoretical Chemistry
  • 31
    • 11744318451 scopus 로고    scopus 로고
    • note
    • Molecular orbitals were expanded in a uncontracted triple-ζ Slater-type basis set augmented with 2p and 3d polarization functions for H and 3d and 4f polarization functions for O and S. The cores were kept frozen.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.