Intramolecular vibrational force fields for linear carbon chains through an adaptative linear scaling scheme

Journal of Physical Chemistry A

Volumn 111, Issue 45, 2007, Pages 11645-11651

  Tommasini, Matteo ^a   Fazzi, Daniele ^a   Milani, Alberto ^a   Del Zoppo, Mirella ^a   Castiglioni, Chiara ^a   Zerbi, Giuseppe ^a  

^a POLITECNICO DI MILANO   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CHAIN LENGTH; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; PHONONS; SPECTRUM ANALYSIS;

CARBON CHAINS; INTRAMOLECULAR VIBRATIONAL FORCE; LINEAR SCALING SCHEME;

CARBON;

EID: 36749075059     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0757006     Document Type: Article

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41. -1. This is merely the consequence of a negligible dynamical coupling between bending and stretching vibrations. Moreover, the choice of a linear geometry for oligomers makes it possible to assume the same symmetry for short chains and for the infinite 1D crystal, thus making the comparison easier.
42. n refers to the interaction between nonequivalent bonds at distance n. The symbols appearing in eq 2 can be collected in a usual matrix representation of the force constant matrix F of the infinite chain (see Supporting Information).
43. The plot of Fig. 3 has been obtained by using force constants transferred from the scaled force field obtained from a PBE1PBE/cc-pVTZ calculation (see discussion in section III), but the same qualitative results are obtained using unsealed DFT force fields of the same molecule.
44. The choice of the functional PBE1PBE and of the basis set cc-pVTZ is motivated by the fact that it seems to be the method which can better reproduce the relative intensities of the α and β lines (see Figure 1).