메뉴 건너뛰기




Volumn 106, Issue 12, 1997, Pages 4877-4888

The vibrational spectrum of H2O2+· radical cation: An illustration of symmetry breaking

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0001667760     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473537     Document Type: Article
Times cited : (28)

References (67)
  • 26
    • 5644303339 scopus 로고    scopus 로고
    • + was analyzed at the HF level in terms of quadratic force constants. For nonequilibrium OO distances a singularity for the diagonal elements of the hessian matrix related to the asymmetrical OH vibration was found. Similar to our findings, the effect of symmetry breaking was removed at the BD(T) level.
    • (1996) J. Phys. Chem. , vol.104 , pp. 7615
    • Xie, Y.1    Allen, W.D.2    Yamaguchi, Y.3    Schaefer III, H.F.4
  • 42
    • 5644246614 scopus 로고    scopus 로고
    • unpublished results
    • (b) J. Hrušák (unpublished results).
    • Hrušák, J.1
  • 47
    • 14344285226 scopus 로고
    • Version 1995
    • GAMESS us, QCPE Bull. 10, 52 (1990), Version 1995.
    • (1990) QCPE Bull. , vol.10 , pp. 52
  • 49
    • 5644301405 scopus 로고    scopus 로고
    • note
    • -1) at the CASSCF(3,4) and ROHF levels is due to the failure of the MCSCF to describe the asymmetrical motion due to the limitations of the active space.
  • 50
    • 5644276616 scopus 로고    scopus 로고
    • note
    • 2 amu)
  • 52
    • 0001392512 scopus 로고
    • J. Cizek, J. Chem. Phys. 45, 4256 (1966). For recent review on CC methods, see also, R. C. Bartlett, in Modern Electronic Structure Theory edited by D. R. Yarkony, Advanced Series in Physical Chemistry, Vol 2 (World Scientific, Singapore, 1994).
    • (1966) J. Chem. Phys. , vol.45 , pp. 4256
    • Cizek, J.1
  • 53
    • 0009621298 scopus 로고
    • Modern Electronic Structure Theory edited by D. R. Yarkony, World Scientific, Singapore
    • J. Cizek, J. Chem. Phys. 45, 4256 (1966). For recent review on CC methods, see also, R. C. Bartlett, in Modern Electronic Structure Theory edited by D. R. Yarkony, Advanced Series in Physical Chemistry, Vol 2 (World Scientific, Singapore, 1994).
    • (1994) Advanced Series in Physical Chemistry , vol.2
    • Bartlett, R.C.1
  • 63
    • 5644223592 scopus 로고    scopus 로고
    • note
    • 2 amplitudes are.
  • 66
    • 5644231279 scopus 로고    scopus 로고
    • note
    • 2 amplitudes without this correction.
  • 67
    • 5644221854 scopus 로고    scopus 로고
    • to be published
    • TMs method has been recently applied by us to explain the failure of the QCISD(T) method for energy profiles of CuH and CuF (J. Hrušák, S. Ten-no, and S. Iwata, J. Chem. Phys. (to be published)], where the orbital relaxation of the copper sd-hybride orbitals causes severe problems in the energy profile.
    • J. Chem. Phys.
    • Hrušák, J.1    Ten-no, S.2    Iwata, S.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.