Supplementary material: A variationally computed IR line list for the methyl radical CH3

Name: Supplementary material: A variationally computed IR line list for the methyl radical CH3
Creator: Zenodo
Published: 2019-03-26T11:33:36+08:00

Zenodo2020-07-29 更新2026-05-25 收录

分子振转光谱

变分光谱计算

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Supplementary material to the manuscript: A. Y. Adam, A. Yachmenev, S. N. Yurchenko, P. Jensen, A variationally computed IR line list for the methyl radical CH3, submitted Contains following files ch3_pes_f90.txt - Fortran 90 routine for calculating potential energy values for CH3. Please rename to ch3_pes.f90 before compiling. ch3_dms_f90.txt - Fortran 90 routine for calculating electric dipole moment values for CH3. Please rename to ch3_dms.f90 before compiling. ch3_pes_inp.txt - an input file for ch3_pes.f90 containing the ab initio potential energy parameters of CH3. ch3_dms_inp.txt - an input file for ch3_dms.f90 containing the ab initio dipole moment parameters of CH3. 12C-1H3__AYYJ.pf - Partition function of CH3 12C-1H3__AYYJ.states.bz2 - Labelled ro-vibrational states for CH3 12C-1H3__AYYJ__00000-01000.trans.bz2 - Transition file for CH3, 0-1000 cm-1 12C-1H3__AYYJ__01000-02000.trans.bz2 - Transition file for CH3, 1000-2000 cm-1 12C-1H3__AYYJ__02000-03000.trans.bz2 - Transition file for CH3, 2000-3000 cm-1 12C-1H3__AYYJ__03000-04000.trans.bz2 - Transition file for CH3, 3000-4000 cm-1 12C-1H3__AYYJ__04000-05000.trans.bz2 - Transition file for CH3, 4000-5000 cm-1 12C-1H3__AYYJ__05000-06000.trans.bz2 - Transition file for CH3, 5000-6000 cm-1 12C-1H3__AYYJ__06000-07000.trans.bz2 - Transition file for CH3, 6000-7000 cm-1 12C-1H3__AYYJ__07000-08000.trans.bz2 - Transition file for CH3, 7000-8000 cm-1 12C-1H3__AYYJ__08000-09000.trans.bz2 - Transition file for CH3, 8000-9000 cm-1 12C-1H3__AYYJ__09000-10000.trans.bz2 - Transition file for CH3, 9000-10000 cm-1 Byte-by-byte description of .trans ------------------------------------------------------------------------------- Bytes Format Units Label Explanations ------------------------------------------------------------------------------- 1- 12 i12 --- N' Upper state ID 14- 24 i12 --- N" Lower state ID 27- 36 e10.4 s-1 A Einstein A-coefficient of the transition ------------------------------------------------------------------------------- Column-by-column description of states files: 12C-1H3__AYYJ.states.bz2 (QN=Quantum number) ---------------------------------------------------------------------- Bytes Format Units Label Explanations ---------------------------------------------------------------------- 1- 12 i12 --- i State ID, non-negative integer index, starting at 1 13- 25 i12 cm-1 E State energy term value in cm-1 26- 32 i6 --- g Total state degeneracy 33- 40 i7 --- J [0/85] J quantum number, the total angular momentum excluding nuclear and electronic spin 41- 45 i5 --- G [1/6] Total symmetry in D3h(M), (1,2,3,4,5,6)=A1',A2',E',A1",A2",E" 46- 51 i6 --- n1 A1', Normal mode quantum number (QN) 52- 55 i4 --- n2 A1', Normal mode QN 56- 59 i4 --- n3 E', Normal mode QN 60- 63 i4 --- l3 E', Normal mode QN 64- 67 i4 --- n4 E', Normal mode QN 68- 71 i4 --- l4 E', Normal mode QN 73- 76 i5 --- Gv Vibrational component symmetry in D3h(M) 81- 83 i3 --- J [0/85] J is the total angular momentum excluding nuclear and electronic spin 85- 87 i3 --- K [0/85] Projection of J on axis of molec. symmetry, in units of hbar 90- 91 i2 --- Pr [0/1] Rotational parity tau, defined as (-1)tau 94- 95 i2 --- Gr Rotational component symmetry in D3h(M) 98-102 f4.2 --- C^2 [0/1] Largest coefficient 106-109 i4 --- n1 TROVE QN C-H local model stretch 110-113 i4 --- n2 TROVE QN C-H local model stretch 114-117 i4 --- n3 TROVE QN C-H local model stretch 118-121 i4 --- n4 TROVE QN CHH local mode bend 122-125 i4 --- n5 TROVE QN CHH local mode bend 126-129 i4 --- n6 TROVE inversional QN ---------------------------------------------------------------------- Byte-by-byte description of 12C-1H3__AYYJ.pf ------------------------------------------------------------------------------- Bytes Format Units Label Explanations ------------------------------------------------------------------------------- 1- 9 f9.1 K T Temperature in Kelvin 11- 25 f15.4 --- Q Parition funcion ------------------------------------------------------------------------------- Contact Information Andrey Yachmenev andrey.yachmenev@desy.de Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestrasse 85, D-22607 Hamburg, Germany, Sergei Yurchenko s.yurchenko@ucl.ac.uk Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom

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2019-03-26

Supplementary material: A variationally computed IR line list for the methyl radical CH3

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