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Volumn 115, Issue 14, 2001, Pages 6406-6417

Hydrogen bonding and collective proton modes in clusters and periodic layers of squaric acid: A density functional study

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; COMPUTATIONAL METHODS; GEOMETRY; HYDROGEN BONDS; MATHEMATICAL MODELS; MOLECULAR VIBRATIONS; ORDER DISORDER TRANSITIONS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; PROTONS; QUANTUM THEORY;

EID: 0035828633     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1402166     Document Type: Article
Times cited : (20)

References (40)
  • 14
    • 0002845441 scopus 로고    scopus 로고
    • note
  • 20
    • 0001040318 scopus 로고    scopus 로고
    • The quality of this approximation in describing hydrogen bonds is tested
    • (1997) Phys. Rev. B , vol.55 , pp. 10157
    • Hamann, D.R.1
  • 23
    • 0002803959 scopus 로고    scopus 로고
    • Computations have been performed using the CPMD 3.0 program, written by J. Hutter, Max-Planck-Institut fü Festkörperforschung, Stuttgart, 1996
  • 27
    • 0002727025 scopus 로고    scopus 로고
    • note
  • 31
    • 0002790444 scopus 로고    scopus 로고
    • note
  • 33
    • 0002863560 scopus 로고    scopus 로고
    • note
  • 35
    • 0002851262 scopus 로고    scopus 로고
    • note
  • 36
    • 0002773304 scopus 로고    scopus 로고
    • The inclusion of quantum effects does not change this result, because the energy curve has only one minimum
  • 37
    • 0002717975 scopus 로고    scopus 로고
    • We constrained the distance between each hydrogen and the Corresponding acceptor Oxygen. All other degrees of freedom have been optimized


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.