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Volumn 311, Issue 5765, 2006, Pages 1278-1281

The rotational spectrum of the water-hydroperoxy radical (H 2O-HO2) complex

Author keywords

[No Author keywords available]

Indexed keywords

COMBUSTION; DERIVATIVES; INFORMATION THEORY; JETS; MICROWAVE SPECTROMETERS; MOLECULAR STRUCTURE; OXIDATION; REMOTE SENSING;

EID: 33644699791     PISSN: 00368075     EISSN: 10959203     Source Type: Journal    
DOI: 10.1126/science.1124022     Document Type: Article
Times cited : (76)

References (31)
  • 17
    • 33644674185 scopus 로고    scopus 로고
    • note
    • The Gaussian 03 suite of programs (29) and Molpro 2002.6 suite of programs (30) were used for ab initio calculations. The centrifugal distortion constants were obtained by B3LYP/aug-cc-pVTZ [the Becke 3-parameter-Lee-Yang- Parr density functional method using Dunning's correlation-consistent polarized triple split valence basis set with diffuse functions (18)] of Gaussian 03. Other ab initio calculations with SCF, B3LYP, and RCCSD(T) (the restricted single and double excitation coupled-cluster approach with noniterative perturbational treatment of triple excitations) were performed using Molpro 2002.6.
  • 20
    • 33644696250 scopus 로고    scopus 로고
    • note
    • 4 is given in (23).
  • 23
    • 33644701616 scopus 로고    scopus 로고
    • note
    • Materials and methods are available as supporting material on Science Online.
  • 30
    • 33644694883 scopus 로고    scopus 로고
    • note
    • Molpro is a package of ab initio programs written by H.-J. Werner et al.
  • 31
    • 33644700975 scopus 로고    scopus 로고
    • note
    • This work was supported by a Grant-in-Aid for priority research entitled "Radical Chain Reactions" (grant no.13127101). K.S. acknowledges the support of the Research Fellowships of the Japan Society for the Promotion of Science for Young Scientists (JSPS No. 16-10895).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.