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PGOPHER: A Program for Simulating Rotational, Vibrational and Electronic Spectra

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PGOPHER : A Program for Simulating Rotational, Vibrational and Electronic Spectra. / Western, Colin M.

In: Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 186, 01.2017, p. 221-242.

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Western, CM 2017, 'PGOPHER: A Program for Simulating Rotational, Vibrational and Electronic Spectra', Journal of Quantitative Spectroscopy and Radiative Transfer, vol. 186, pp. 221-242. https://doi.org/10.1016/j.jqsrt.2016.04.010

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Western, Colin M. / PGOPHER : A Program for Simulating Rotational, Vibrational and Electronic Spectra. In: Journal of Quantitative Spectroscopy and Radiative Transfer. 2017 ; Vol. 186. pp. 221-242.

Bibtex

@article{fd3a4f97877e43969787f496764799ba,
title = "PGOPHER: A Program for Simulating Rotational, Vibrational and Electronic Spectra",
abstract = "The PGOPHER program is a general purpose program for simulating and fitting molecular spectra, particularly the rotational structure. The current version can handle linear molecules, symmetric tops and asymmetric tops and many possible transitions, both allowed and forbidden, including multiphoton and Raman spectra in addition to the common electric dipole absorptions. Many different interactions can be included in the calculation, including those arising from electron and nuclear spin, and external electric and magnetic fields. Multiple states and interactions between them can also be accounted for, limited only by available memory. Fitting of experimental data can be to line positions (in many common formats), intensities or band contours and the parameters determined can be level populations as well as rotational constants. PGOPHER is provided with a powerful and flexible graphical user interface to simplify many of the tasks required in simulating, understanding and fitting molecular spectra, including Fortrat diagrams and energy level plots in addition to overlaying experimental and simulated spectra. The program is open source, and can be compiled with open source tools. This paper provides a formal description of the operation of version 9.1",
keywords = "Molecular spectra, Rotational energy levels, Perturbations, Vibrational Energy Levels, Hyperfine structure",
author = "Western, {Colin M}",
year = "2017",
month = "1",
doi = "10.1016/j.jqsrt.2016.04.010",
language = "English",
volume = "186",
pages = "221--242",
journal = "Journal of Quantitative Spectroscopy and Radiative Transfer",
issn = "0022-4073",
publisher = "Pergamon Press",

}

RIS - suitable for import to EndNote

TY - JOUR

T1 - PGOPHER

T2 - A Program for Simulating Rotational, Vibrational and Electronic Spectra

AU - Western, Colin M

PY - 2017/1

Y1 - 2017/1

N2 - The PGOPHER program is a general purpose program for simulating and fitting molecular spectra, particularly the rotational structure. The current version can handle linear molecules, symmetric tops and asymmetric tops and many possible transitions, both allowed and forbidden, including multiphoton and Raman spectra in addition to the common electric dipole absorptions. Many different interactions can be included in the calculation, including those arising from electron and nuclear spin, and external electric and magnetic fields. Multiple states and interactions between them can also be accounted for, limited only by available memory. Fitting of experimental data can be to line positions (in many common formats), intensities or band contours and the parameters determined can be level populations as well as rotational constants. PGOPHER is provided with a powerful and flexible graphical user interface to simplify many of the tasks required in simulating, understanding and fitting molecular spectra, including Fortrat diagrams and energy level plots in addition to overlaying experimental and simulated spectra. The program is open source, and can be compiled with open source tools. This paper provides a formal description of the operation of version 9.1

AB - The PGOPHER program is a general purpose program for simulating and fitting molecular spectra, particularly the rotational structure. The current version can handle linear molecules, symmetric tops and asymmetric tops and many possible transitions, both allowed and forbidden, including multiphoton and Raman spectra in addition to the common electric dipole absorptions. Many different interactions can be included in the calculation, including those arising from electron and nuclear spin, and external electric and magnetic fields. Multiple states and interactions between them can also be accounted for, limited only by available memory. Fitting of experimental data can be to line positions (in many common formats), intensities or band contours and the parameters determined can be level populations as well as rotational constants. PGOPHER is provided with a powerful and flexible graphical user interface to simplify many of the tasks required in simulating, understanding and fitting molecular spectra, including Fortrat diagrams and energy level plots in addition to overlaying experimental and simulated spectra. The program is open source, and can be compiled with open source tools. This paper provides a formal description of the operation of version 9.1

KW - Molecular spectra

KW - Rotational energy levels

KW - Perturbations

KW - Vibrational Energy Levels

KW - Hyperfine structure

U2 - 10.1016/j.jqsrt.2016.04.010

DO - 10.1016/j.jqsrt.2016.04.010

M3 - Article

VL - 186

SP - 221

EP - 242

JO - Journal of Quantitative Spectroscopy and Radiative Transfer

JF - Journal of Quantitative Spectroscopy and Radiative Transfer

SN - 0022-4073

ER -