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Volumn 111, Issue 3, 1999, Pages 875-884

Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: On the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations

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Indexed keywords


EID: 0001232985     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.479373     Document Type: Article
Times cited : (86)

References (65)
  • 2
    • 0002206460 scopus 로고
    • Optical Nonlinearities in Chemistry
    • Chem. Rev. (thematic issue on Optical Nonlinearities in Chemistry), edited by J. Michl, 94 (1994).
    • (1994) Chem. Rev. , vol.94 , Issue.THEMATIC ISSUE
    • Michl, J.1
  • 4
    • 85034521356 scopus 로고    scopus 로고
    • Molecular and Polymer Based Nonlinear Optics: Fundamentals and Applications
    • edited by B. Dick (to be published)
    • B. Champagne and B. Kirtman, in Chem. Phys. (special issue on Molecular and Polymer Based Nonlinear Optics: Fundamentals and Applications), edited by B. Dick (to be published).
    • Chem. Phys. , Issue.SPEC. ISSUE
    • Champagne, B.1    Kirtman, B.2
  • 24
    • 0000653211 scopus 로고
    • M. J. Cohen, A. Willetts, R. D. Amos, and N. C. Handy, J. Chem. Phys. 100, 4467 (1994). Although finite fields are used in this procedure, it is fundamentally based on time-independent property expansions.
    • (1994) J. Chem. Phys. , vol.100 , pp. 4467
    • Cohen, M.J.1    Willetts, A.2    Amos, R.D.3    Handy, N.C.4
  • 59
    • 85034492986 scopus 로고    scopus 로고
    • note
    • For this small molecule it was convenient to calculate the components by perturbation theory rather than the FF method. In either case the results will be identical.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.