Bond alternation in infinite periodic polyacetylene: Dynamical treatment of the anharmonic potential

Journal of Molecular Structure

Volumn 1032, Issue , 2013, Pages 78-82

  Hudson, Bruce S ^a   Allis, Damian G ^a  

^a SYRACUSE UNIVERSITY   (United States)

Author keywords

Bond length alternation; Peierls' instability; Polyacetylene structure; Zero point level

Indexed keywords

ANHARMONIC; ANHARMONIC POTENTIAL; BARRIER HEIGHTS; BOND ALTERNATION; BOND LENGTH ALTERNATION; COMPUTATION METHODS; DEGREE OF FREEDOM; DENSITY FUNCTIONAL THEORY CALCULATIONS; EMPIRICAL METHOD; ENERGY SCALE; LARGE DEFORMATIONS; PEIERLS; PERIODIC BOUNDARY CONDITIONS; PERIODIC CHAINS; SIGMA BONDS; STABLE STRUCTURES; VIBRATIONAL ENERGY LEVELS; ZERO-POINT;

DENSITY FUNCTIONAL THEORY; POTENTIAL ENERGY;

ACETYLENE;

EID: 84865470536     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2012.07.051     Document Type: Article

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