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ankit7540/README.md

Pinned repositories

  • H2-PolarizabilityMatrixElements : Set of data on polarizability and a python program for the interpolation (of wavelength dependent polarizability) and computation of the matrix elements(for rovibrational states) for molecular hydrogen (and its isotopologues) within the ground electronic state. DOI molecular hydrogen | ro-vibrational wavefunctions | polarizability invariants

  • IntensityCalbr : Intensity calibration procedure for Raman spectrometers using multichannel detectors using spectroscopic intensity ratios as standards. (This is for relative intensity calibration and data from all available Raman bands are treated simultaneously to get wavelength/wavenumber dependent sensitivity after performing the established steps for intensity calibration. DOI Calibration of Raman spectrometers | standardization | molecular hydrogen | Raman standards

  • H2-PolarizabilityDerivatives : Set of data on polarizability with programs for obtaining the derivative of polarizability invariants (for H2, HD and D2) for specific inter-nuclear distance specific to a state defined by rovibrational wavefunction. DOI Molecular polarizability | molecular hydrogen | derivatives of polarizability invariants | Raman intensities

  • RamanSpecCalibration : A repository containing programs for determining the intensity calibration curve (or the wavelength sensitivity) for Raman spectrometers (and more) from the rotational Raman spectra of diatomic hydrogen and its isotopes. DOI Calibration of Raman spectrometers | standardization | molecular hydrogen | Raman standards | Accurate intensity calibration

  • RamanSpec_BasicOperations : This repository contains the procedures for mentioned job needed in day to day analysis of spectra. For example, the spectra for vibrational spectroscopy etc. where the data is in array of 1-D or 2-D waves. DOI Raman data analysis | IgorPro

  • Raman-Intensity-Approxmn-Test : Python module implementing the collocation method for 1D ro-vibrational Schroedinger equation used to test the double harmonic approximation for the Raman intensities of fundamental transition in diatomic molecules. This repo also includes datasets on the ro-vibrational wavefunctions and polarizabilities of 12 selected diatomic molecules. DOI 1D-Schroedinger Equation | Diatomic molecules | ro-vibration


  • 🧑 Post-doctoral researcher at Gakushuin University.
  • 🔭 Working on spectroscopic experiments, data analysis and quantum chemical calculations
    • Rotational and vibrational spectroscopy in gas and condensed phases
    • Accurate quantum-chemical calculations
    • Polarizability
    • Molecular hydrogen

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  1. H2-PolarizabilityMatrixElements H2-PolarizabilityMatrixElements Public

    Set of data on polarizability and a python program for the interpolation (of wavelength dependent polarizability) and computation of the matrix elements(for rovibrational states) for molecular hydr…

    Fortran 2 2

  2. IntensityCalbr IntensityCalbr Public

    Intensity calibration procedure for spectrometers using multichannel detectors using spectroscopic intensity ratios as standards. (This is for relative intensity calibration and data from all avail…

    Python 3 2

  3. RamanSpecCalibration RamanSpecCalibration Public

    A repository containing programs for determining the intensity calibration curve (or the wavelength sensitivity) for Raman spectrometers (and more) from the rotational Raman spectra of diatomic hyd…

    Jupyter Notebook 8 2

  4. RamanSpec_BasicOperations RamanSpec_BasicOperations Public

    Procedures (for IgorPro) to perform operations needed in day to day analysis of spectroscopic data. For example, Raman or infrared spectra where the data is structured as array of 1-D or 2-D waves.

    IGOR Pro 3 4