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Volumn 308, Issue 1-2, 2005, Pages 193-198

Theoretical investigation on the conformational space of perfluorohydroxylamine, F 2NOF

Author keywords

Coupled cluster calculations; Density functional calculations; Natural bond orbital analysis; Perfluorohydroxylamine

Indexed keywords

HYDROXYLAMINE; OXYGEN; PERFLUOROHYDROXYLAMINE; UNCLASSIFIED DRUG;

EID: 8144220680     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2004.08.009     Document Type: Article
Times cited : (3)

References (23)
  • 18
    • 8144229707 scopus 로고    scopus 로고
    • note
    • It must be noted that CCSD wave functions as obtained with the Gaussian 98 package are unable to deliver a natural bond orbital analysis.
  • 19
    • 8144229887 scopus 로고    scopus 로고
    • note
    • No appreciable changes were found on the potential energy curve when CCSD(T)/aug-cc-pVDZ//CCSD/aug-cc-pVDZ calculations have been performed to test the effect of triple excitations (curve not shown). Unfortunately, our modest computational facilities prevent us from the use of the more sophisticated CCSD(T)/aug-cc-pVTZ method for geometry optimizations.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.