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Volumn 109, Issue 14, 1998, Pages 5714-5717

The role of asymmetric molecular bonding in adsorption dynamics: Chemisorption of I2Cl6 on Si(111)

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EID: 0007025113     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477193     Document Type: Article
Times cited : (2)

References (18)
  • 4
    • 21944451450 scopus 로고    scopus 로고
    • note
    • The molecular orbital calculation was performed using a commercial program: Spartan version 4.0, Wavefunction Inc., Irvine, CA. These results were obtained from calculations at the Hartree-Fock level, but the inclusion of electron correlation does not result in significant changes. We have not considered the effects of relativity on the valence electrons, but this is also not expected to result in qualitative changes.
  • 17
    • 21944453567 scopus 로고
    • 2. To compute consistent energetics, the total energies of all species were calculated using the coupled-cluster method with single, double and perturbational triple excitations, CCSD(T), at geometries optimized using density functional theory, B3LYP. In all calculations the core electrons of the I and Cl atoms were described by a relativistic effective core potential
    • 2. To compute consistent energetics, the total energies of all species were calculated using the coupled-cluster method with single, double and perturbational triple excitations, CCSD(T), at geometries optimized using density functional theory, B3LYP. In all calculations the core electrons of the I and Cl atoms were described by a relativistic effective core potential [A. Nicklass, M. Dolg, H. Stoll, and H. Preuss, J. Chem. Phys. 102, 8912 (1995)]. The valence basis set for the DFT calculations is a [3s3p1d] set; for the coupled-cluster calculations this set was enlarged to [3s3p2d1f].
    • (1995) J. Chem. Phys. , vol.102 , pp. 8912
    • Nicklass, A.1    Dolg, M.2    Stoll, H.3    Preuss, H.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.