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Volumn 104, Issue 37, 2000, Pages 8566-8569

Testing the condon approximation for electron transfer via the Mulliken-Hush model

Author keywords

[No Author keywords available]

Indexed keywords

ALCOHOLS; APPROXIMATION THEORY; CALCULATIONS; COMPUTATIONAL GEOMETRY; MATRIX ALGEBRA; MOLECULES; NUMERICAL ANALYSIS;

EID: 0034269948     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp001271z     Document Type: Article
Times cited : (50)

References (66)
  • 7
    • 0003404472 scopus 로고    scopus 로고
    • Jortner, J., Ratner, M., Eds.; Blackwell: Oxford, U.K., and references therein
    • Rainer, M.; Jortner, J. In Molecular Electronics; Jortner, J., Ratner, M., Eds.; Blackwell: Oxford, U.K., 1997, and references therein.
    • (1997) Molecular Electronics
    • Rainer, M.1    Jortner, J.2
  • 28
    • 0342653627 scopus 로고
    • and references therein
    • Newton, M. D. J. Phys. Chem. 1991,30,95 and references therein;
    • (1991) J. Phys. Chem. , vol.30 , pp. 95
    • Newton, M.D.1
  • 62
    • 85037489086 scopus 로고    scopus 로고
    • note
    • The CIS default settings yield the ground-state dipole moment and the transition dipole moment, but not the excited-state dipole moment. As a result, the force field option was chosen for the JOBTYPE in the Srem block. (Note that this option is not available for ROCIS, and therefore the multipole_field block, along with the finite difference method, has to be utilized in order to compute the excited-state dipole moment.). Both methods, however, were used to compute ground and excited sates dipole moments, for confirmation purposes, yielding exact agreement. While Zindo is not set up to compute dipole moments for charged molecules, Q-Chem is.
  • 63
    • 0004085996 scopus 로고
    • Academic Press: New York and London
    • A problem occurred involving the RPA instability at 0 = 90°. Use of the RPA leads to accurate transition properties for many systems, but it can also produce numerical instabilities and complex excitation energies when HF instability occurs. As a result in all the calculations (except EH) we went only up to θ -85° (cf., e.g.: Thouless, D. J. The Quantum Mechanics of Many-Body Systems; Academic Press: New York and London, 1972.).
    • (1972) The Quantum Mechanics of Many-Body Systems
    • Thouless, D.J.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.