مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

video

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

sound

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

Persian Version

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

View:

279
مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

Download:

276
مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

Cites:

Information Journal Paper

Title

SEMIEMPIRICAL INVESTIGATIONS ON THE STABILIZATION ENERGIES AND IONIC HYDROGEN-BONDED STRUCTURES OF F-(H2O)N AND CL- (H2O)N (N=1-4) CLUSTERS

Pages

  1-10

Abstract

 Several semiempirical methods were utilized to analyze the structures and stabilities of X-(H2O)n (X=F, Cl; n=1-4) clusters with respect to the number of water molecules through their comparison with AB INITIO MOLECULAR ORBITAL CALCULATIONS. Our results show that the recently developed PM6-DH+semiempirical method can provide reasonable binding energies of hydrated fluoride and chloride ion clusters, which are consistent with the corresponding experimental results. For the optimized geometries of X=F, however, the semiempirical methods show that the global minima are close to HF (OH)-(H2O)n-1 structures, which are different from the ab initio calculations.Meanwhile, the topological characteristics for the global minima of X=Cl obtained by semiempirical methods have the same symmetries with ab initio calculations. All calculation levels agree on the trend of decreasing ion-water interaction with the increasing number of water molecules. We also found a new structure of Cl-(H2O)4 with a second hydration shell as a complement of previous studies. Those are very important data for our near-future study of on-the-fly semiempirical molecular dynamics (MD) or path integral MD simulation.

Cites

  • No record.

    • References

    Cite

    APA: Copy

    WANG, QI, SUZUKI, KIMICHI, NAGASHIMA, UMPEI, TACHIKAWA, MASANORI, & YAN, SHIWEI. (2013). SEMIEMPIRICAL INVESTIGATIONS ON THE STABILIZATION ENERGIES AND IONIC HYDROGEN-BONDED STRUCTURES OF F-(H2O)N AND CL- (H2O)N (N=1-4) CLUSTERS. JOURNAL OF THEORETICAL AND APPLIED PHYSICS (IRANIAN PHYSICAL JOURNAL), 7(7), 1-10. SID. https://sid.ir/paper/318725/en

    Vancouver: Copy

    WANG QI, SUZUKI KIMICHI, NAGASHIMA UMPEI, TACHIKAWA MASANORI, YAN SHIWEI. SEMIEMPIRICAL INVESTIGATIONS ON THE STABILIZATION ENERGIES AND IONIC HYDROGEN-BONDED STRUCTURES OF F-(H2O)N AND CL- (H2O)N (N=1-4) CLUSTERS. JOURNAL OF THEORETICAL AND APPLIED PHYSICS (IRANIAN PHYSICAL JOURNAL)[Internet]. 2013;7(7):1-10. Available from: https://sid.ir/paper/318725/en

    IEEE: Copy

    QI WANG, KIMICHI SUZUKI, UMPEI NAGASHIMA, MASANORI TACHIKAWA, and SHIWEI YAN, “SEMIEMPIRICAL INVESTIGATIONS ON THE STABILIZATION ENERGIES AND IONIC HYDROGEN-BONDED STRUCTURES OF F-(H2O)N AND CL- (H2O)N (N=1-4) CLUSTERS,” JOURNAL OF THEORETICAL AND APPLIED PHYSICS (IRANIAN PHYSICAL JOURNAL), vol. 7, no. 7, pp. 1–10, 2013, [Online]. Available: https://sid.ir/paper/318725/en

    Related Journal Papers

  • No record.

    • Related Seminar Papers

  • No record.

    • Related Plans

  • No record.

    • Recommended Workshops





    Move to top
    telegram sharing button
    whatsapp sharing button
    linkedin sharing button
    twitter sharing button
    email sharing button
    email sharing button
    email sharing button
    sharethis sharing button