The generalized block-localized wavefunction method: A case study on the conformational preference and C-O rotational barrier of formic acid

Journal of Chemical Physics

Volumn 136, Issue 14, 2012, Pages

  Jia, Jian Feng ^a   Wu, Hai Shun ^a   Mo, Yirong ^b  

^a SHANXI NORMAL UNIVERSITY   (China)

^b WESTERN MICHIGAN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; CONFORMATIONAL PREFERENCES; DIPOLE-DIPOLE; ELECTRON DELOCALIZATION; EXPERIMENTAL EVIDENCE; HYDROXYL GROUPS; HYPERCONJUGATION; HYPERCONJUGATION EFFECTS; HYPERCONJUGATIVE INTERACTIONS; KEY FACTORS; LEWIS STRUCTURE; ORBITALS; ORTHOGONALIZATION; ROTATION BARRIERS; ROTATIONAL BARRIERS; VALENCE BOND THEORY; WAVE FUNCTION METHOD;

CONSTRAINT THEORY; ENERGY GAP; SOLIDS;

FORMIC ACID;

EID: 84859986076     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3702630     Document Type: Article

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