PGOPHER - Table of Contents

• PGOPHER
  • License
  • Citing Pgopher
  • Acknowledgements
  • Installation - Windows
  • Installation - Linux
  • Installation - Mac
  • Installation - Chromebooks
  • Command Line Version
  • The Slave and Tabslave Editors
  • Help and Support
  • Release Notes
  • Log of older changes
  • Common Error Messages
  • Speeding up Calculations
  • Compiling From Source
• Procedures
  • Getting Started
  • Walk-through of Simulating and Fitting a Simple Spectrum
  • Simulating a Spectrum
  • Overlaying an Experimental Spectrum
  • Loomis-Wood Plots
  • Exporting Plots
  • Calibrating Spectra
    • Using Etalons
  • Line Position Fitting
  • Contour Fitting
  • Combination Difference Fitting
  • Other Fits
  • Non-Boltzmann Populations
  • Combined and Multi-State Fits
  • Constructing Large (Multi-State) Files
  • External Fields - The Zeeman and Stark Effects
  • Automatic Fitting
    • Automatic fitting of an N2O IR spectrum
    • Automatic fitting of an N2O IR spectrum with additional diagnostic tools
    • Automatic Fitting of the nu5 band of cis 1,2-Dichloroethene
      • Older Method for Automatic Fitting - the nu11 band of cis 1,2-Dichloroethene
  • Details
    • Line List Input File Format
    • Expressions
    • Widths and Lifetime Effects
    • Determining Colours and J ranges
    • How PGOPHER works
    • Transition Moments and Line Strengths
    • Intensity Formulae
    • Emission Spectra
    • Raman Spectra
    • J ranges and Partition Functions
    • Tracing Plate Spectra
    • Binary Line List Format
    • Using HITRAN Files
    • Using ExoMol Files
• Objects
  • Mixture
    • Simulation Parameters
      • Polarization
      • Lineshape Function
    • Variables
    • Tables
    • Species
      • Molecule
        • Interpolated Partition Functions
        • Vibrational Partition Function
        • Manifold
          • State
            • Nucleus
            • Nuclear Spin - Nuclear Spin Coupling
            • Custom Width Functions
            • Custom Lineshape Function
          • Perturbation
          • Custom Population Functions
        • Transition Moments
          • Transition Moment
            • Custom Transition Moment Functions
      • Correlations
  • Overlays
    • Plots
    • Experimental Plot
      • Calculated Intensity Weight
      • Intensity Correction
    • Bitmap Plot
• Molecule Types
  • Linear Molecules
    • Making a Linear Molecule Data File
    • Worked Example - The Schumann-Runge Bands of O2
    • Fitting example - the A-X transition in C3
    • Multiple State Fitting example - the A-X transition in C3
    • The Hamiltonian
    • Molecule Settings
    • State Settings
    • Nucleus Settings
    • Nuclear Spin - Nuclear Spin Coupling
    • Perturbations
    • Transition Moments
      • Spherical Tensor Transition Moment
      • Spin Magnetic Moment
      • Orbital Magnetic Moment
      • Rotational Magnetic Moment
      • Nuclear Magnetic Moment
      • Forbidden Transition Moment
      • Spin Parity Transition Moment
    • Forbidden Transitions
    • Samples
      • O2 Microwave Spectrum
      • C2 Swan Bands
      • Hyperfine structure in the B-X transition in I2
      • Electronic Spectrum of CrO
      • Zeeman and Stark Effects in SO
      • A perturbation in SO
      • Triplet-Triplet transitions in N2
  • Symmetric Tops
    • Making a data file for a Symmetric Top
    • Molecule Settings
    • State Settings
    • Symmetric Top Perturbations
    • Symmetric Top Nucleus
    • Transition Moments
      • Spherical Tensor Transition Moment
      • Cartesian Transition Moment
      • Orbital Transition Moment
    • Samples
      • Multiphoton Ionization in NH3
      • NH3/ND3 pure rotation and the Stark effect
      • The B-X Transition in CH3
  • Asymmetric Tops
    • Making a data file for an Asymmetric Top
    • The Hamiltonian
    • Symmetry and Axis Systems
    • Pseudo C2v Symmetry
    • Molecule Settings
    • State Settings
    • Nuclear Hyperfine Structure
    • Nuclear Spin - Nuclear Spin Coupling
    • Perturbations
    • Transition Moments
      • Cartesian Transition Moment
      • Spherical Tensor Transition Moment
      • Spin Transition Moment
      • Rotational Transition Moment
      • Nuclear Magnetic Moment
    • Axis Switching
    • Samples
      • CFBr
      • Stark effect in (NO)₂
      • The 2+1 MPI spectrum of the C-X electronic transition in H2O
      • The 2nu5 band of formaldehyde
      • The B state of NH2D and ND2H
      • IR spectra of cis- and trans- 1,2-dichloroethene
  • Vibrational Structure
    • Vibrational Energy Levels and Franck-Condon Factors
      • Making a basic data file for simulating vibrational structure
      • Worked Example - The Photoelectron Spectrum of H2O
      • Worked Example - Predicting the Photoelectron Spectrum of H2O using ab initio Calculations
      • Importing l matrices
      • Manual entry of the l matrix
      • l Matrix Window
      • Dushinsky Transformation Window
      • Molecule Settings
      • Electronic State Settings
      • Vibrational Modes
      • Nuclear co-ordinates
      • Perturbations
      • Franck-Condon factors
      • Mode Displacements
      • Samples
        • CFBr Dispersed Fluorescence
        • The Renner-Teller effect in C3
    • Force Field Analysis
      • Setting up a simple force field analysis for H2O
      • Setting up a combined force field analysis for H2O and D2O
      • Refining an ab inito force field for H2O
      • z Matrix
      • Internal Coordinates
      • Valence Coordinates
      • Cartesian Coordinates
      • Symmetry Coordinates
      • Samples
        • Force Field Analysis for Acetylene
        • Force Field Analysis for Ethene
        • The Jahn-Teller effect in the B state of NH3
• Windows
  • Main Window
  • Constants Window
  • Line List Window
  • Line Selection Options Window
  • Log Window
  • Residuals Window
  • Nearest Lines Window
  • Overlays Window
    • Experimental Overlay
    • Bitmap Overlay
  • State Details Window
  • Transition Selection and Details Window
  • Energy Level Plot Window
  • Electric or Magnetic Field Plot
  • Constants Plot Window
  • Calibration Window
  • Rename Dialog Box
  • Pick Channels Dialog
  • Import From Table
• Menus
  • File Menu
  • Edit Menu
  • Adjusting the Simulation
  • Overlays Menu
  • View Menu
  • Help Menu
  • Tree Popup Menu
• Alphabetical Index