메뉴 건너뛰기




Volumn 104, Issue 19, 2000, Pages 4618-4628

Diatomic Halogen Anions and Related Three-Electron-Bonded Anion Radicals: Very Contrasted Performances of Møller-Plesset Methods in Symmetric vs Dissymmetric Cases

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000045569     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0000937     Document Type: Article
Times cited : (46)

References (54)
  • 30
  • 31
    • 0000438332 scopus 로고    scopus 로고
    • Bally, T.; Narahari, S. J. Phys. Chem. A 1997, 101, 7923. Zhang, Y.; Yang, W. J. Chem. Phys. 1999, 109, 2604.
    • (1999) J. Chem. Phys. , vol.109 , pp. 2604
    • Zhang, Y.1    Yang, W.2
  • 34
    • 85037493617 scopus 로고    scopus 로고
    • note
    • The standard G2 procedure uses the 6-31G(d) basis set for geometry optimizations and 6-311(3df) for single-point energy calculations, but diffuse functions must be added in the present case since we are dealing with anions.
  • 41
    • 0003392735 scopus 로고
    • National Bureau of Standards: Washington, DC, NSRDS-NBS 35
    • Moore, C. E. Atomic Energy Levels, National Bureau of Standards: Washington, DC, 1971; Vols. II and III, NSRDS-NBS 35.
    • (1971) Atomic Energy Levels , vol.2-3
    • Moore, C.E.1
  • 49
    • 85037495562 scopus 로고    scopus 로고
    • note
    • Strictly speaking, some single excitations of the CISD space are missing in MP2 calculations. However, these are the excitations that are not directly coupled with the Hartree-Fock reference determinant, owing to Brillouin's theorem. Such excitations contribute only very weakly to stabilize the ground state in a CI calculation.
  • 52
    • 0001257408 scopus 로고    scopus 로고
    • Even if symmetry-broken orbitals lower the Hartree-Fock energy relative to the symmetry-adapted solution, the reverse is true for the MPn energies. See for example: Ayala, P. Y.; Schlegel, H. B. J. Chem. Phys. 1998, 108, 7560.
    • (1998) J. Chem. Phys. , vol.108 , pp. 7560
    • Ayala, P.Y.1    Schlegel, H.B.2
  • 53
    • 85037515322 scopus 로고    scopus 로고
    • note
    • RS(UHF) at the abscissa of the correlated minimum. As this is precisely the difference that is responsible for the Hartree-Fock error, the latter can only increase when the slope difference increases.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.