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J/ApJ/717/674         Ionization energies of CnN(n=4-12)         (Kostko+, 2010)

Determination of ionization energies of CnN (n = 4-12): vacuum ultraviolet photoionization experiments and theoretical calculations. Kostko O., Zhou J., Sun B.J., Lie J.S., Chang A.H.H., Kaiser R.I., Ahmed M. <Astrophys. J., 717, 674-682 (2010)> =2010ApJ...717..674K
ADC_Keywords: Atomic physics ; Interstellar medium Keywords: astrochemistry - ISM: molecules - methods: laboratory - molecular data - techniques: spectroscopic Abstract: Results from single photon vacuum ultraviolet photoionization of astrophysically relevant CnN clusters, n=4-12, in the photon energy range of 8.0eV-12.8eV are presented. The experimental photoionization efficiency curves, combined with electronic structure calculations, provide improved ionization energies of the CnN species. A search through numerous nitrogen-terminated CnN isomers for n=4-9 indicates that the linear isomer has the lowest energy, and therefore should be the most abundant isomer in the molecular beam. Comparison with calculated results also shed light on the energetics of the linear CnN clusters, particularly in the trends of the even-carbon and the odd-carbon series. These results can guide the search of potential astronomical observations of these neutral molecules together with their cations in highly ionized regions or regions with a high UV/VUV photon flux (ranging from the visible to VUV with flux maxima in the Lyman-α region) in the interstellar medium. File Summary:
FileName Lrecl Records Explanations
ReadMe 80 . This file table2.dat 66 231 Calculated energies of various isomers of CnN (n=1-14) table3.dat 322 117 Vibrational frequencies and rotational constants of CnN (n=3-14) isomers calculated with B3LYP/cc-pVTZ
See also: VI/74 : Atomic Energy Level Data (NIST 1993) J/ApJ/688/L83 : Detection of C5N- in IRC +10216 (Cernicharo+, 2008) Byte-by-byte Description of file: table2.dat
Bytes Format Units Label Explanations
1- 10 A10 --- Mol Molecular identification (1) 12- 21 A10 --- Term Term symbol (2) 22- 32 F11.6 2Ry UB3LYP ? B3LYP/cc-pVTZ energy; in Hartree (3) 34- 41 F8.6 2Ry ZPE ? Zero-point energy by B3LYP/cc-pVTZ; in Hartree 43- 54 F12.7 2Ry CCSD(T) ? CCSD(T)/cc-pVTZ energy; in Hartree 56- 60 F5.2 eV IE-B ? Ionization energy by B3LYP/cc-pVTZ (3) 62- 66 F5.2 eV IE-C ? Ionization energy by CCSD(T)/cc-pVTZ (3)
Note (1): Notes in the "()"s as follows: 3 = Geometry optimization by CASSCF(5,5)/cc-pVTZ. 4 = Geometry optimization by CASSCF(4,4)/cc-pVTZ. 5 = Geometry optimization by CASSCF(4,5)/cc-pVTZ. 6 = Geometry optimization by ROHF/6-31G*. Note (2): The term symbols of the doublet neutral states, the singlet cation states and the triplet cation states are listed when available. (TeX notation for greek letter) Note (3): With B3LYP/cc-pVTZ zero-point energy correction.
Byte-by-byte Description of file: table3.dat
Bytes Format Units Label Explanations
1- 10 A10 --- Mol Molecule name (1) 12-295 A284 cm-1 VFreq Vibrational frequencies 297-322 A26 GHz RotCon Rotational constants
Note (1): Listed in the order of doublet neutral state, singlet cation state, and triplet cation state.
History: From electronic version of the journal
(End) Greg Schwarz [AAS], Emmanuelle Perret [CDS] 05-Jun-2012
The document above follows the rules of the Standard Description for Astronomical Catalogues.From this documentation it is possible to generate f77 program to load files into arrays or line by line

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