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Volumn 11, Issue 12, 2010, Pages 2530-2538

Asymmetry and non-adiabaticity in fragmentation of disulfide bonds upon electron capture

Author keywords

Ab initio calculations; Bond theory; Disulfide bonds; Non adiabaticity; Substituent effects

Indexed keywords

CALCULATIONS; CHEMICAL ACTIVATION; COVALENT BONDS; DISSOCIATION; ELECTRONEGATIVITY; MOLECULAR ORBITALS; NEGATIVE IONS; SULFUR COMPOUNDS;

EID: 77955880505     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.201000320     Document Type: Article
Times cited : (9)

References (49)
  • 46
    • 77955866920 scopus 로고    scopus 로고
    • The agreement of both methods, MP2 and QCISD, at describing the potential energy surface (PES) is fairly reasonable. In general, MP2 energies are overestimated with regards to QCISD values. For both PESs the average deviation between the energies predicted by the two methods is 14 kJmolé1. Just for two structures the relative energy predicted by both methods are excessively far from this average value, differing nearly 30 kJmolé1. Therefore, MP2 is able to predict reasonable values compared to a highly-correlated, more computationally expensive method as QCISD but, in general, with values a bit higher
    • The agreement of both methods, MP2 and QCISD, at describing the potential energy surface (PES) is fairly reasonable. In general, MP2 energies are overestimated with regards to QCISD values. For both PESs the average deviation between the energies predicted by the two methods is 14 kJmolé1. Just for two structures the relative energy predicted by both methods are excessively far from this average value, differing nearly 30 kJmolé1. Therefore, MP2 is able to predict reasonable values compared to a highly-correlated, more computationally expensive method as QCISD but, in general, with values a bit higher.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.