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Volumn 114, Issue 36, 2010, Pages 9809-9819

Ab initio quantum mechanical study of the O(1D) formation in the photolysis of ozone between 300 and 330 nm

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO ENERGY; AB INITIO POTENTIAL ENERGY SURFACE; ABSOLUTE CROSS SECTIONS; ANTISYMMETRIC STRETCH; AT-WAVELENGTH; GROUND ELECTRONIC STATE; HIGH FREQUENCY HF; INITIAL EXCITATION; LARGE SCALE STRUCTURES; PHOTOLYSIS WAVELENGTH; QUANTUM MECHANICS; QUANTUM-MECHANICAL STUDY; RELATIVE CONTRIBUTION; SPIN-ORBIT COUPLINGS; TRIPLET STATE; UV PHOTOLYSIS; VIBRATIONAL STATE;

EID: 77956519360     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp1028849     Document Type: Article
Times cited : (9)

References (64)
  • 8
    • 43049156098 scopus 로고    scopus 로고
    • note
    • 1A′ also correlates with channel 5. This so-called "A" state, (7) which features a deep minimum corresponding to the cyclic ozone, is ignored in the present study because it makes a negligible contribution to the UV absorption spectrum (see, for example, refs (9-11)): The transition dipole moment for the A ← X̃ excitation is only 0.02 D at the Franck-Condon point (see Chem. Phys. 2008, 347, 279), while the diabatic coupling with the B state is vanishingly small.
  • 22
    • 77956549543 scopus 로고    scopus 로고
    • note
    • X, calculated by S.Yu.G. using the diabatic PESs of ref 21 and included by the authors of ref 21 in their Figure 15, is re-evaluated in the Appendix.
  • 53
    • 77956552595 scopus 로고    scopus 로고
    • note
    • -1. The origin of the large discrepancy between the calculation and this measurment, carrying the largest error bar in ref 27, is unclear.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.