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Calculations of the Electric Fields in Liquid Solutions
Calculations Electric Fields Liquid Solutions
2016/5/25
The electric field created by a condensed-phase environment is a powerful and convenient descriptor for intermolecular interactions. Not only does it provide a unifying language to compare many differ...
Spectroscopic studies and Hartree-Fock ab initio calculations of a substituted amide of pyrazine-2-carboxylic acid - C16H18ClN3O
Amides of pyrazine carboxylic acid IR Hartree-Fock ab initio calculations, hyperpolaziability
2010/4/8
A substituted amide of pyrazine-2-carboxylic acid was prepared and the IR spectrum was recorded and analysed. The compound prepared was identified by NMR and mass spectra. The vibrational frequencies ...
Calculations of nonlinear spectra of liquid Xe. I. Third-order Raman response
nonlinear spectra liquid Xe Third-order Raman response
2014/9/24
The microscopic interactions and dynamics probed by third-order Raman spectroscopy in an atomic liquid ~Xe! are explored within the Drude oscillator model, both numerically and analytically. Many-body...
Calculations of nonlinear spectra of liquid Xe. II. Fifth-order Raman response
nonlinear spectra liquid Xe Fifth-order Raman response
2014/9/24
The polarization dependence and temporal profile of the fifth-order Raman response function and corresponding correlation function in liquid Xe are studied both analytically and numerically. Based on ...