tqchem.spectra

Functions

plot_spectrum(→ plotly.graph_objects.Figure)

Plots a broadened vibrational frequency spectrum with a slider to adjust the broadening parameter (sigma).

Module Contents

tqchem.spectra.plot_spectrum(frequencies: list[float], intensities: list[float], start: float, end: float, resolution: int = 3000, sigma: float = 20, broaden_type: str = 'lorentzian') → plotly.graph_objects.Figure

Plots a broadened vibrational frequency spectrum with a slider to adjust the broadening parameter (sigma).

Parameters:

  • intensities (list[float]) – list of IR intensities corresponding to the frequencies.

  • frequencies (list) – A list of vibrational frequencies in wave numbers.

  • start (float) – The starting frequency for the plot.

  • end (float) – The ending frequency for the plot.

  • resolution (int, default=3000) – The number of data points in the x-axis for the broadened spectrum.

  • sigma (float, default=20) – The initial broadening parameter (sigma) for the spectrum.

  • broaden_type (str, default="lorentzian") – The type of broadening function to use. Can be “gaussian” or “lorentzian”.

Returns:

A Plotly figure object representing the broadened vibrational frequency spectrum with a slider.

Return type:

go.Figure