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Volumn 134, Issue 4, 2011, Pages

Analysis of the HOOO torsional potential

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO THEORY; ATMOSPHERIC MODELING; BARRIER HEIGHTS; EIGENVALUES; EQUATION OF MOTION COUPLED CLUSTERS; HIGH LEVEL ELECTRONIC STRUCTURE CALCULATIONS; INFRARED ACTION SPECTROSCOPY; IONIZED STATE; NUCLEAR COORDINATES; PARTITION FUNCTIONS; RELATIVE STABILITIES; TORSIONAL ANGLE; TORSIONAL POTENTIALS; VIBRATIONAL FREQUENCIES;

EID: 79551574756     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3518415     Document Type: Article
Times cited : (32)

References (53)
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    • note
    • It needs to be emphasized that the structure inferred from the microwave experiment of Ref. and that obtained by computation cannot be compared in an entirely straightforward way. Microwave spectroscopy provides the so-called effective structure-which, apart from the case of diatomic molecules- lacks a precise geometrical definition, while quantum chemistry provides equilibrium structures that are in fact not experimental observables. The differences are usually small, and often ignored. However, in cases of large amplitude motion, these differences can become significant. Consequently, some degree of caution needs to exercised in interpreting the perceived quality of computational results for R(OO). See Ref. for a further discussion of this issue.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.