Embedded Files
This is a list of some of the important figures and tables for a final MARVEL publication. Note not all figures/ tables are relevant for all molecules, but this is a good baseline.
In Brief
In Brief
1) Structure of major electronic and/or vibrational energy levels
2) Map of experimental measurements between vibronic (or vibrational) bands
3) Table of papers with molecular constants
4) Extract from MARVEL input file
5) Summary list of MARVEL input transition data
6) Extract from MARVEL output files
7) Summary list of MARVEL output energy data
Detailed Instructions & Examples
Detailed Instructions & Examples
1) Structure of major electronic and/or vibrational energy levels
1) Structure of major electronic and/or vibrational energy levels
For diatomics, include
- All electronic states below a certain energy and all other important (and/or experimentally-measured) states
- Vertical axis is T_e
- Include one spin manifold on left, the other on right (where applicable)
- Vertical lines for allowed transitions
- Solid for observed
- Dashed or dotted for predicted
- Slanted lines for spin-forbidden transitions
Construction Tips
Construction Tips
- This should be produced as early in the project as possible
- A draft using Huber & Herzberg diatomic constants and/or a good theoretical paper may be a good first step.
- Microsoft Powerpoint is a good way to construct this diagram
ElectronicStateDiagramTemplate.pptxMicrosoft Powerpoint file to help get you started
2) Map of experimental measurements between vibronic (or vibrational) bands
2) Map of experimental measurements between vibronic (or vibrational) bands
Construction Tips
Construction Tips
- Do on a piece of paper with coloured pens/ Sharpies first
- Then complete in Excel
- Do this as soon as the literature review is well on its way and then update
- This helps you identify spectroscopic networks & free-floating networks before input of your data into MARVEL
- For a molecule with lots of data and a limited project time-scale, you can use this diagram to sensibly limit the scope of your MARVEL data
ExperimentalVibronicNetwork_Example.pptxMicrosoft PowerPoint document to help get you started.
3) Table of papers with molecular constants
3) Table of papers with molecular constants
For example, harmonic vibrational frequencies, anharmonic constants, rotational constants, etc. These are very useful for other purposes and since you are completely a thorough literature review here, it is often worth compiling a list of papers with these tables.
For diatomics, papers since around 1970/1979 is relevant because this is when Huber & Herzberg compiled their list of diatomic constants.
4) Extract from MARVEL input file
4) Extract from MARVEL input file
This is probably worth doing very early in the process to clarify the MARVEL input format.
Most diatomics should follow the below format recommendation.
This is an example for a diatomic with electronic transitions.
This is the latex code used to generate the above table
\usepackage{booktabs}\newcommand{\mc}{\multicolumn}......\begin{table*}\caption{\label{tab:marvelinput} Extract from the 96Zr-16O.marvel.inp input file for \ZrO.}\footnotesize \tabcolsep=5pt\begin{tabular}{lllcclccr}%clccccclcccccccc}\\\toprule \mc{1}{c}{1} & \mc{1}{c}{2} & \mc{1}{c}{3} & \mc{1}{c}{4} & \mc{1}{c}{5} & \mc{1}{c}{6} & \mc{1}{c}{7} & \mc{1}{c}{8} & \mc{1}{c}{9} \\% & 12 & 13 & 14 & 15 & 16 & 17 & 18 & 19 & 20 & 21 & 22 \\ \midrule \multicolumn{1}{c}{$\tilde{\nu}$} & \multicolumn{1}{c}{$\Delta\tilde{\nu}$} & \mc{1}{c}{State$^\prime$} & \multicolumn{1}{c}{$v^\prime$} & $J^\prime$ & \mc{1}{c}{State$^{\prime\prime}$} & \multicolumn{1}{c}{$v^{\prime\prime}$} & $J^{\prime\prime}$ & \mc{1}{c}{ID} \\ \midrule17059.5189 & 0.006000& C1Sigma+ &0 &18 & X1Sigma+ &0 &17 & 88SiMiHuHa.46 \\17059.9101& 0.006000& C1Sigma+ &0 &21 & X1Sigma+& 0 &20 & 88SiMiHuHa.49\\17059.9295& 0.006000& C1Sigma+ &0 &25 & X1Sigma+& 0 &24 & 88SiMiHuHa.53\\17059.9792& 0.006000& C1Sigma+ &0& 24 & X1Sigma+& 0 &23 & 88SiMiHuHa.52\\10710.4902& 0.006622& b3Pi\_2e& 0 &46 & a3Delta\_3 &0& 46 & 94Jonsson.540\\10710.4902& 0.006622& b3Pi\_2f& 0 &46 & a3Delta\_3 &0 &46 & 94Jonsson.730\\10617.7781& 0.006660& b3Pi\_2e& 0 &79 & a3Delta\_3& 0 &80 & 94Jonsson.690\\\bottomrule\end{tabular}\begin{tabular}{ccl}\\Column & Notation & \\\midrule 1 & $\tilde{\nu}$ &Transition frequency (in \cm) \\ 2 & $\Delta\tilde{\nu}$&Estimated uncertainty in transition frequency (in \cm) \\ 3 & State$^\prime$ & Electronic state of upper energy level; also includes parity for $\Pi$ states and $\Omega$ for triplet states \\ 4 & $J^\prime$ & Total angular momentum of upper level \\ 5 & $v^\prime$ & Vibrational quantum number of upper level \\ 6 & State$^{\prime\prime}$ & Electronic state of lower energy level; also includes parity for $\Pi$ states and $\Omega$ for triplet states \\ 7 & $J^{\prime\prime}$ & Total angular momentum of lower level \\ 8 & $v^{\prime\prime}$ & Vibrational quantum number of lower level \\ 9 & ID & Unique ID for transition, with reference key for source (see \Cref{tab:datasources}) and counting number \\\bottomrule\end{tabular}\end{table*}5) Summary list of MARVEL input transition data
5) Summary list of MARVEL input transition data
This is the latex that allows the above table to be created.
Note this uses longtable, which means the latex smoothly allows multiple pages for one table without problems - highly recommended for this particular table as it is likely to go over multiple pages!
\begin{center}\tiny\begin{longtable*}{p{1.8cm}p{2.5cm}lrrrrclllll}\caption{\label{tab:datasources}Data sources and their characteristics for \ZrO, including the number of measured (A) and validated (V) transitions (Trans.). See \Cref{subsec:comments} for comments. }\\\topruleTag & Ref & & & Range (\cm{}) & J Range & A/V & \mc{3}{c}{Uncertainties (\cm{})} & Comments\\& & & & & & & Min & Av & Max \\\midrule\endfirsthead\multicolumn{5}{c}%{{ \tablename\ \thetable{} -- continued from previous page}} \\\topruleTag & Ref & & & Range (\cm{}) & J Range & A/V & \mc{3}{c}{Uncertainties (\cm{})} & Comment \\& & & & & & & Min & Av & Max \\\midrule\endhead\bottomrule\multicolumn{5}{c}{{Continued on next page}} \\\endfoot\bottomrule\endlastfoot73BaTa & \citet{73BaTa.ZrO}& \B$_e$ \enspace-- \X & 0 - 0 & 15136 - 15391 & 18 - 109 &145/145 &0.01 & 0.027 & 0.16\\ & & \B$_f$ \enspace-- \X & 0 - 0 & 15185 - 15382 & 8 - \enspace96 &85/85 &0.01 & 0.021 & 0.13\\ \vspace{-0.5em}\\ 73Lindgren & \cite{73Lindgren.ZrO} & \Se$_{1e}$ \enspace-- \Sa$_{1}$ & 0 - 0 & 17995 - 18050 & 30 - \enspace61 &51/51 &0.07 & 0.082 & 0.17\\ ......\end{longtable*}$^1$ Notes on data.\end{center}6) Extract from MARVEL output files
6) Extract from MARVEL output files
7) Summary Table for MARVEL output energies
7) Summary Table for MARVEL output energies
This is the latex code that produces (part of) the above table
\begin{table}\footnotesize \caption{\label{tab:SN1}Summary of 6088 energy levels in main spectroscopic network found through \Marvel\ analysis for \ZrO.}\begin{tabular}{llclllllll}\toprule & v & J Range & \mc{3}{c}{Uncertainties (\cm{})} \\& & & Min & Av & Max \\\midrule\vspace{-0.5em}\\ \X$_{}$ & 0 & 0 - 131 & 1e-06 & 0.0078 & 0.02\\ & 1 & 0 - 105 & 1e-06 & 0.011 & 0.025\\ & 2 & 2 - 115 & 0.0079 & 0.014 & 0.063\\ & 3 & 2 - 105 & 0.008 & 0.014 & 0.06\\\vspace{-0.5em}\\ \A$_{}$ & 0 & 2 - 133 & 0.0037 & 0.0051 & 0.0096\\ & 1 & 3 - 115 & 0.0054 & 0.011 & 0.076\\......\bottomrule\end{tabular}\end{table}Google Sites
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