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Volumn 140, Issue 4, 2014, Pages

UV-vis spectra of singlet state cationic polycyclic aromatic hydrocarbons: Time-dependent density functional theory study

Author keywords

[No Author keywords available]

Indexed keywords

MINERAL OILS; POLYCYCLIC AROMATIC HYDROCARBONS;

EID: 84902201117     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4862902     Document Type: Article
Times cited : (6)

References (49)
  • 28
    • 33846871670 scopus 로고    scopus 로고
    • 10.1016/j.chemphys.2007.01.001
    • G. Malloci, C. Joblin, and G. Mulas, Chem. Phys. 332, 353 (2007). 10.1016/j.chemphys.2007.01.001
    • (2007) Chem. Phys. , vol.332 , pp. 353
    • Malloci, G.1    Joblin, C.2    Mulas, G.3
  • 31
    • 0000189651 scopus 로고
    • 10.1063/1.464913
    • A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 32
  • 36
    • 10644250257 scopus 로고
    • 10.1103/PhysRev.136.B864
    • P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
    • (1964) Phys. Rev. , vol.136
    • Hohenberg, P.1    Kohn, W.2
  • 37
    • 0042113153 scopus 로고
    • 10.1103/PhysRev.140.A1133
    • W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
    • (1965) Phys. Rev. , vol.140
    • Kohn, W.1    Sham, L.J.2
  • 38
  • 43
    • 1542478809 scopus 로고
    • 10.1007/BF01127101
    • A. J. Sadlej, Theor. Chim. Acta 79, 123 (1991). 10.1007/BF01127101
    • (1991) Theor. Chim. Acta , vol.79 , pp. 123
    • Sadlej, A.J.1
  • 44
    • 34249919893 scopus 로고
    • 10.1007/BF01113377
    • A. J. Sadlej, Theor. Chim. Acta 81, 45 (1991). 10.1007/BF01113377
    • (1991) Theor. Chim. Acta , vol.81 , pp. 45
    • Sadlej, A.J.1
  • 45
    • 0343223674 scopus 로고
    • 10.1007/BF01118573
    • A. J. Sadlej, Theor. Chim. Acta 81, 339 (1992). 10.1007/BF01118573
    • (1992) Theor. Chim. Acta , vol.81 , pp. 339
    • Sadlej, A.J.1
  • 47
    • 84902140516 scopus 로고    scopus 로고
    • See supplementary material at http://dx.doi.org/10.1063/1.4862902 E-JCPSA6-140-087404 for excitation energies concerning the choice of geometry for systems 7, 9, 10; results for Z2Pol and Sadlej-pVTZ basis sets and for symmetries of orbitals involved in excitations.
  • 48
    • 36849141854 scopus 로고
    • 10.1063/1.1747293
    • J. R. Platt, J. Chem. Phys. 17, 484 (1949). 10.1063/1.1747293
    • (1949) J. Chem. Phys. , vol.17 , pp. 484
    • Platt, J.R.1
  • 49
    • 0037707298 scopus 로고    scopus 로고
    • 10.1016/S0301-0104(03)00250-7
    • M. Parac and S. Grimme, Chem. Phys. 292, 11 (2003). 10.1016/S0301- 0104(03)00250-7
    • (2003) Chem. Phys. , vol.292 , pp. 11
    • Parac, M.1    Grimme, S.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.