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Volumn 108, Issue 42, 2004, Pages 9008-9010

Infrared spectrum of the protonated water dimer in the gas phase

Author keywords

[No Author keywords available]

Indexed keywords

DISSOCIATION; FREQUENCIES; GASES; INFRARED SPECTROSCOPY; PHASE COMPOSITION; PHOTONS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; WATER;

EID: 7544244546     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp040486w     Document Type: Article
Times cited : (163)

References (28)
  • 21
    • 7544223775 scopus 로고    scopus 로고
    • note
    • MP2/6-311++G** and B3LYP/6-311++G(3df,3pd) calculations were also done, and there is not nearly as good agreement as with the B3LYP/6-31+G** calculations presented. B3LYP/6-31-G** is a typical level of theory to use for structures that are then subjected to higher-level calculations (i.e., MP2 and coupled-cluster calculations) to obtain accurate energetics. It seems as though this level of theory is very good for structures, which is reflected in the infrared spectra.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.