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Volumn 1, Issue 17, 1999, Pages 3961-3966

On the structure of the monohydrated superoxide molecular anion, O2- ·(H2O). An ab initio molecular orbital study

Author keywords

[No Author keywords available]

Indexed keywords

ANION; SUPEROXIDE;

EID: 0033200136     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/a904184b     Document Type: Article
Times cited : (18)

References (24)
  • 14
    • 0009699625 scopus 로고    scopus 로고
    • The QCISD(T) theory involves a quadratic configuration interaction calculation incorporating all single and double electron substitutions and a triples contribution to the calculated energy
    • 14 The QCISD(T) theory involves a quadratic configuration interaction calculation incorporating all single and double electron substitutions and a triples contribution to the calculated energy.
  • 16
    • 0009721141 scopus 로고    scopus 로고
    • A local minimum on a potential energy surface is characterised by having all real vibrational frequencies and all positive eigenvalues in the hessian matrix while a transition state is characterised by having one imaginary vibrational frequency and one negative eigenvalue in the hessian matrix
    • 16 A local minimum on a potential energy surface is characterised by having all real vibrational frequencies and all positive eigenvalues in the hessian matrix while a transition state is characterised by having one imaginary vibrational frequency and one negative eigenvalue in the hessian matrix.
  • 17
    • 0009710170 scopus 로고    scopus 로고
    • personal communication
    • 17 M. A. Johnson, personal communication, 1998.
    • (1998)
    • Johnson, M.A.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.