메뉴 건너뛰기




Volumn 69, Issue 3, 2004, Pages

Symmetry breaking and structural distortions in charged XH4 (X = C, Si, Ge, Sn, and Pb) molecules

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; CORRELATION METHODS; ELECTROSTATICS; HYDROGEN BONDS; IONIZATION; POLARIZATION; PROBABILITY DENSITY FUNCTION; SILICON COMPOUNDS; THEOREM PROVING;

EID: 2542428643     PISSN: 10502947     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevA.69.033201     Document Type: Article
Times cited : (9)

References (41)
  • 2
    • 0002560678 scopus 로고
    • The Jahn-teller Effect in Solids edited by F. Seitz, D. Turnbull, and H. Ehrenreich. (Academic, New York)
    • M.D. Sturge, in The Jahn-Teller Effect in Solids, edited by F. Seitz, D. Turnbull, and H. Ehrenreich, Solid State Physics, Advances in Research and Applications Vol. 20 (Academic, New York, 1967) p. 91.
    • (1967) Solid State Physics, Advances in Research and Applications , vol.20 , pp. 91
    • Sturge, M.D.1
  • 18
    • 0030190741 scopus 로고    scopus 로고
    • G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996); Phys. Rev. B 54, 11 169 (1996).
    • (1996) Phys. Rev. B , vol.54
  • 24
    • 0001671054 scopus 로고
    • G. Makov and M.C. Payne, Phys. Rev. B 51, 4014 (1995); G. Makov, R. Shah, and M.C. Payne, ibid. 53, 15 513 (1996).
    • (1995) Phys. Rev. B , vol.51 , pp. 4014
    • Makov, G.1    Payne, M.C.2
  • 37
    • 85015725858 scopus 로고    scopus 로고
    • Note
    • + structure using the steepest descent method. Although the convergence is slow, the results are similar to those shown in Fig. 4.
  • 38
    • 0004107550 scopus 로고
    • Prentice-Hall, Englewood Cliffs, NJ
    • See, for example, I.N. Levine, Quantum Chemistry (Prentice-Hall, Englewood Cliffs, NJ, 1991), p. 503.
    • (1991) Quantum Chemistry , pp. 503
    • Levine, I.N.1
  • 40
    • 85015736886 scopus 로고    scopus 로고
    • Note
    • The numbers shown in the text are obtained from the natural population analysis using BPW91 exchange correlation potential, The numbers obtained by the Mulliken analysis are somewhat different but show the same trend and thus do not change our conclusions.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.