메뉴 건너뛰기




Volumn 109, Issue 35, 2005, Pages 8035-8040

Theoretical study on the bromomethane-water 1:2 Complexes

Author keywords

[No Author keywords available]

Indexed keywords

AGGLOMERATION; CHARGE TRANSFER; COMPLEXATION; HYDROGEN BONDS; POTENTIAL ENERGY; STRUCTURE (COMPOSITION); SURFACE CHEMISTRY; WATER;

EID: 25444517926     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp052557c     Document Type: Article
Times cited : (38)

References (65)
  • 41
    • 25444520354 scopus 로고    scopus 로고
    • note
    • n (n > 2) complexes due to the very strong tendency to transform into a stronger O-H⋯O hydrogen bond.
  • 50
    • 3843146349 scopus 로고
    • (b) Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358. It is well known that the aug-cc-pVXZ series of basis sets was designed for frozen-core MP2 calculations. Here, we employed the aug-cc-pVDZ and aug-cc-pVTZ basis sets for fully correlated calculations because our test calculations clearly showed that the values of the counterpoise-corrected binding energies obtained using fully correlated MP2 calculations are more close to their CBS limit values than those obtained using frozen-core MP2 calculations.
    • (1993) J. Chem. Phys. , vol.98 , pp. 1358
    • Woon, D.E.1    Dunning Jr., T.H.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.