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Volumn 101, Issue 5, 1997, Pages 919-925

Exotic structures of Si2B2H4

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CALCULATIONS; CHEMICAL BONDS; ELECTRONIC STRUCTURE;

EID: 0030837315     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp961933d     Document Type: Article
Times cited : (21)

References (89)
  • 4
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    • (a) Hückel, E. Z. Phys. 1931, 70, 204; 1931, 72, 310.
    • (1931) Z. Phys. , vol.70 , pp. 204
    • Hückel, E.1
  • 5
    • 3743091973 scopus 로고
    • (a) Hückel, E. Z. Phys. 1931, 70, 204; 1931, 72, 310.
    • (1931) Z. Phys. , vol.72 , pp. 310
  • 13
    • 0004258370 scopus 로고
    • Rappoport, Z., Ed.; Wiley: New York, and references cited therein
    • (i) Friedrich, E. I. The Chemistry of the Cyclopropyl Group; Rappoport, Z., Ed.; Wiley: New York, 1987, and references cited therein.
    • (1987) The Chemistry of the Cyclopropyl Group
    • Friedrich, E.I.1
  • 28
    • 4043057303 scopus 로고    scopus 로고
    • Due to the anharmonic approximation, inclusion of the zero-point energy to the total energy reverses the stability order in this case as the potential energy surface is very shallow
    • (b) Due to the anharmonic approximation, inclusion of the zero-point energy to the total energy reverses the stability order in this case as the potential energy surface is very shallow.
  • 63
    • 6944251055 scopus 로고
    • fc stands for frozen core; that is, only valence electrons were considered in the correlation treatment
    • (a) Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618. fc stands for frozen core; that is, only valence electrons were considered in the correlation treatment.
    • (1934) Phys. Rev. , vol.46 , pp. 618
    • Møller, C.1    Plesset, M.S.2
  • 72
    • 0030570305 scopus 로고    scopus 로고
    • (b) The recommended scaling factor (0.9804) for Becke3LYP/6-31G* zero-point energy is close to unity. Wong, M. W. Chem. Phys. Lett. 1996, 256, 391.
    • (1996) Chem. Phys. Lett. , vol.256 , pp. 391
    • Wong, M.W.1
  • 73
    • 4043087065 scopus 로고    scopus 로고
    • The MP2(fc)/6-31G* geometries are comparable to the Becke3LYP/ 6-311+G** level and can be obtained from the authors upon request
    • The MP2(fc)/6-31G* geometries are comparable to the Becke3LYP/ 6-311+G** level and can be obtained from the authors upon request.
  • 78
    • 4043122584 scopus 로고    scopus 로고
    • The puckering angle is calculated by subtracting the dihedral angle between the two planes of the four-membered ring from 180°
    • The puckering angle is calculated by subtracting the dihedral angle between the two planes of the four-membered ring from 180°.
  • 81
    • 4043152151 scopus 로고    scopus 로고
    • note
    • 2v) optimized at the Becke3LYP/6-311+G** level were taken from the Quantum Chemistry Archive: Computer Chemistry Center, Universität Erlangen, D-91052 Erlangen, Germany.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.