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Volumn 42, Issue 2-3, 2002, Pages 167-182

Self-consistent hybrid approach for simulating electron transfer reactions in condensed phases

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; ELECTRON TRANSPORT; HYBRID; MATHEMATICAL ANALYSIS; PHASE TRANSITION; POLYMERIZATION; QUANTUM MECHANICS; REACTION ANALYSIS; SIMULATION; TECHNIQUE;

EID: 0038442855     PISSN: 00212148     EISSN: None     Source Type: Journal    
DOI: 10.1560/KJ0G-KB9C-G0JB-AREA     Document Type: Article
Times cited : (22)

References (114)
  • 53
    • 0002410596 scopus 로고    scopus 로고
    • For reviews, see (a) Miller, W.H.; Faraday Discuss. 1998, 110, 1. (b) Miller, W.H. J. Phys. Chem. A 2001, 105, 2942.
    • (1998) Faraday Discuss. , vol.110 , pp. 1
    • Miller, W.H.1
  • 54
    • 0035810449 scopus 로고    scopus 로고
    • For reviews, see (a) Miller, W.H.; Faraday Discuss. 1998, 110, 1. (b) Miller, W.H. J. Phys. Chem. A 2001, 105, 2942.
    • (2001) J. Phys. Chem. A , vol.105 , pp. 2942
    • Miller, W.H.1
  • 64
    • 1842824016 scopus 로고    scopus 로고
    • note
    • This seems to be a ubiquitous problem in a basis set calculation: The most difficult regime for convergence is the high temperature/low frequency regime, where many basis functions (grid points) are needed to describe an often trivial decoherence limit (classical limit) that is easily captured by classical mechanics.
  • 67
    • 0003521777 scopus 로고
    • Halsted Press: New York
    • To reduce the numerical round-off error, the projection in eq 2.11b, in the spirit of Schmidt orthogonalization, is done by the modified Gram-Schmidt method with second orthogonalization: Saad, Y. Numerical Methods for Large Eigenvalue Problems; Halsted Press: New York, 1992.
    • (1992) Numerical Methods for Large Eigenvalue Problems
    • Saad, Y.1
  • 94
    • 1842824015 scopus 로고    scopus 로고
    • note
    • Models that consider only the influence of the (outer-sphere) solvent and neglect the coupling to intramolecular (inner-sphere) modes have been discussed, for example, in refs 29, 34.
  • 100


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.