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Volumn 107, Issue 7, 1997, Pages 2525-2528

The C̃ 2A2 excited state of NO2: Evidence for a Cs equilibrium structure and a failure of some spin-restricted reference wavefunctions

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Indexed keywords


EID: 0000803214     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474592     Document Type: Article
Times cited : (33)

References (49)
  • 20
    • 0001039562 scopus 로고
    • Modern Electronic Structure Theory, edited by D. R. Yarkony World Scientific, Singapore, Chap. 16
    • R. J. Bartlett, in Modern Electronic Structure Theory, No. 2 in Advanced Series in Physical Chemistry, edited by D. R. Yarkony (World Scientific, Singapore, 1995), Chap. 16, p. 1047.
    • (1995) Advanced Series in Physical Chemistry , Issue.2 , pp. 1047
    • Bartlett, R.J.1
  • 29
    • 85045822333 scopus 로고
    • R. J. Bartlett, J. D. Watts, S. A. Kucharski, and J. Noga, Chem. Phys. Lett. 165, 513 (1990); 167, 609 (E) (1990).
    • (1990) Chem. Phys. Lett. , vol.167
  • 33
    • 36549092221 scopus 로고
    • J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987); 89, 3401 (E) (1988).
    • (1988) J. Chem. Phys. , vol.89
  • 36
    • 85033184344 scopus 로고    scopus 로고
    • ACES II. The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and P. R. Taylor, and the PROPS property evaluation integral code of P. R. Taylor
    • J. F. Stanton, J. Gauss, W. J. Lauderdale, J. D. Watts, and R. J. Bartlett, ACES II. The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and P. R. Taylor, and the PROPS property evaluation integral code of P. R. Taylor.
    • Stanton, J.F.1    Gauss, J.2    Lauderdale, W.J.3    Watts, J.D.4    Bartlett, R.J.5
  • 43
    • 85033174618 scopus 로고    scopus 로고
    • note
    • 1 symmetry and therefore has no effect on the harmonic vibrational frequencies of the C̃ state as determined at UHF-based correlated levels of theory. The relationship between the eigenvalues of the orbital Hessian and anomolous harmonic vibrational frequencies, as well as the effect of instabilities on correlated wavefunctions have been discussed in detail by Burton, et al. (Ref. 10) and by Allen, et al. (Ref. 40).
  • 44
    • 85033169782 scopus 로고    scopus 로고
    • note
    • -1, respectively (cf. Table I).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.