Wavelet transform of quantum chemical states
By using the technique of integral within an ordered product of operators, we recast classical wavelet transform to a matrix element of the squeezing-displacing operator U(μ,s) between the mother wavelet vector 〈ψ| and the state vector |f〉 to be transformed, i.e., we propose that 〈ψ|U(μ,s)|f〉 can be considered as a new kind of spectrum for analyzing the quantum state |f〉. In this way, we propose the wavelet- transform spectrum for quantum chemical states. As an example, we carry out the numerical calculation of wavelet-transform spectrum for the binomial state. It seems to us that this kind of spectrum can be used to recognize a variety of quantum chemical states. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012