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Theoretical investigation of the infrared spectrum of small polyynes

The full cubic and semidiagonal quartic force fields of acetylene (C2H2), diacetylene (C4H2), triacetylene (C6H2), and tetraacetylene (C8H2) are determined using CCSD(T) (coupled cluster theory with single and double excitations and augmented by a perturbative treatment of triple excitations) in combination

Autoren:   Kirstin D. Doney; Dongfeng Zhao; John F. Stanton; Harold Linnartz
Journal:   Physical Chemistry Chemical Physics
DOI:   10.1039/C7CP06131E
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