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Volumn 130, Issue 4, 2009, Pages

A systematic understanding of orbital energy shift in polar solvent

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON TRANSITIONS; IONIZATION OF GASES;

EID: 59349083178     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3068531     Document Type: Article
Times cited : (11)

References (35)
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    • The energy difference between the two states were computed by MP2 and UMP2 method. When applying ΔSCF methods, computed values were 2.5 eV (gas) and 10.2 eV (aqueous). The good agreement with ΔMP2 comes from the well-known cancellation of electron correlation and the orbital relaxation in Koopmans' theorem (Ref.) which does not occur in ΔSCF
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    • The origin was set to the center of nuclear charges
    • The origin was set to the center of nuclear charges.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.