Solvation dynamics and electronic structure development of coumarin 120 in methanol: A theoretical modeling study

Journal of Chemical Physics

Volumn 107, Issue 12, 1997, Pages 4585-4596

  Ando, Koji ^a,b  

^a UNIVERSITY OF TSUKUBA   (Japan)

^b INST OF PHYS AND CHEMICAL RESEARCH   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTROSCOPY; CALCULATIONS; DYES; ENERGY GAP; MATHEMATICAL MODELS; METHANOL; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; POLARIZATION; QUANTUM THEORY; SOLVENTS;

COUMARIN; ELECTRONIC POLARIZATION; FLUORESCENCE SPECTROSCOPY; NONORTHOGONAL HARTREE-FOCK MOLECULAR ORBITALS; SOLVATION; SPECTRAL DENSITY FUNCTIONS;

ELECTRONIC STRUCTURE;

EID: 0031233543     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474801     Document Type: Article

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63. 0+1).
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74. Although the atomic charges over ± e in Table IV may appear too big, these cause essentially no problem in the present calculations because the physically relevant quantity is the net interaction potential summed over the solute atomic sites in Eq. (2.2) which is most adequately modeled by the ESP-derived charges. If one is to discuss details of each atomic charge, alternative methods such as the Natural Population Analysis [A. E. Reed, R. B. Weinstock, and F. Weinhold, J. Chem. Phys. 83, 735 (1985)] would be suitable. For semiempirical atomic charges of coumarin 1, see; P. K. McCarthy and G. J. Blanchard, J. Phys. Chem. 97, 12205 (1993).
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91. t·e where e represents one of the polarization vectors of the emitting photon.
92. K. Ando, J. Chem. Phys. 106, 116 (1997).
93. -1.
94. It would be of interest to compare with the water solvent. The oscillation in the TCF coming from the libration is seen more prominently and the libration peak band of the spectral density is relatively more intense for aqueous solutions. See Ref. 53, for example.
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97. I are classical quantities directly evaluated by the MD simulations.
98. See, for example, J. Yu and M. Berg, J. Chem. Phys. 96, 8741 (1992).
99. For a review on TICT, see, for example, W. Rettig, Angew. Chem., Int. Ed. Engl. 25, 971 (1986).
100. 5, etc.).
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