Related Experiment Video
Updated: Jun 13, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Excited state polarizabilities of methanol clusters
Kartick Gupta1, Tapan K Ghanty, Swapan K Ghosh
1Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Center, Mumbai 400 085, India.
Abstract:
An ab initio investigation of the polarizabilities of the first two excited states of methanol clusters [(CH(3)OH)(n), n = 1-12] has been carried out employing time dependent density functional theory with B3LYP exchange correlation functional using 6-311++G(d,p) and Sadlej basis sets. Good linear correlations have been demonstrated for the first and second excited state polarizabilities as a function of the aggregation number (n) of the methanol clusters. On the contrary, for water clusters the variations of excited state polarizabilities with cluster size are found to be non-monotonic. The variations of the excitation energies and oscillator strengths with n for the first three excited states of methanol clusters and water clusters are also reported.
More Related Videos
Related Concept Videos
Spin–Spin Coupling Constant: Overview
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must have a...
¹H NMR of Labile Protons: Temporal Resolution
The –OH proton in alcohols typically appears in the range of δ 2 to 5 ppm but can vary depending on the specific...
Inductive Effects on Chemical Shift: Overview
Molecular Shape and Polarity
Hybridization of Atomic Orbitals I
¹H NMR: Complex Splitting
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied first.

