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Double harmonic vibrational second hyperpolarizabilities of polyyne chains

Authors
Journal
Journal of Molecular Structure THEOCHEM
0166-1280
Publisher
Elsevier
Publication Date
Volume
425
Identifiers
DOI: 10.1016/s0166-1280(97)00138-3
Keywords
  • Vibrational Second Hyperpolarizability
  • Electronic Second Hyperpolarizability
  • Polyyne Chains
  • Ab Initio Quantum Chemical Calculations

Abstract

Abstract The RHF/6-31G longitudinal vibrational second hyperpolarizabilities of increasingly longer polyyne chains have been computed within the double harmonic oscillator approximation. Similarly to polyacetylene, the largest contribution comes from the [ α 2] 0,0 term. About 95% of the latter arises from what we call the quasi-ECC mode. It converges rapidly with chain length to an asymptotic limit slightly (7%) smaller than its static electronic counterpart. The [ μβ] 0,0 term is negligible. The inclusion of electron correlation within the MP2/6-31G scheme leads to a decrease of the γ v γ e ratio by a factor going from roughly 3 for the dimer to 2 for the tetramer.

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