Predictive abilities of scaled quantum-mechanical molecular force fields: Application to 2-methylbuta-1,3-diene (isoprene)

Structural Chemistry

Volumn 19, Issue 3, 2008, Pages 421-428

  Panchenko, Yurii N ^a   Bock, Charles W ^b   Larkin, Joseph D ^c   Abramenkov, Alexander V ^a   Kühnemann, Frank ^d  

^a MOSCOW STATE UNIVERSITY   (Russian Federation)

^b THOMAS JEFFERSON UNIVERSITY   (United States)

^c BLOOMSBURG UNIVERSITY   (United States)

^d INSTITUT FÜR ANGEWANDTE PHYSIK   (Germany)

Author keywords

2 Methylbuta 1,3 diene (isoprene); Ab initio scaled force fields; MP2(FC) aug cc pVDZ; Rotational isomers; Vibrational analysis

Indexed keywords

EID: 46649083214     PISSN: 10400400     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11224-008-9297-8     Document Type: Article

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