Free electron approximation for electron states of poly(p-phenylene vinylene) and other conjugated systems
Daniel L. Miller
Abstract
Free electron approximation for electron states in poly(p-phenylene vinylene) and other conjugated systems is developed. It provides simple and clear analytical expressions for energies of electron states and for wave functions. The results are in quantitative agreement with experiments. Our model does not contain fitting parameters. We present two examples of the developed theory applications: exact calculation of electron energy in magnetic field, and scattering of electrons in copolymer.
Create a lesson
Related papers
Molecular Geometry Understanding Has Unintendedly Emerged in Frontier Large Language Models
Gregorii A. Semakin, Timofey V. Losev, Ilya V. Prolomov et al.
Truncated automatic sparse differentiation for machine learning interatomic potentials
Marcel F. Langer, Adrian Hill, Michele Ceriotti
Collective Ion Dynamics from Finite-Volume Fluctuations in Model Explicit-Solvent Electrolytes
Jeongmin Kim
FOSY: Segmental Backbone Assignment in Intrinsically Disordered Proteins
Dmitry M. Lesovoy, Tatiana Agback, Panagiota S. Georgoulia et al.
Efficient tensorized evaluation of permutation invariant polynomials for representing potential energy surfaces
Junhong Li, Kaisheng Song, Hua Guo et al.
DFT GGA based datasets for H2O potential energy surfaces, permanent moment and polarizability tensors
Anoop Ajaya Kumar Nair, Elvar Örn Jónsson