J/ApJ/792/118 Protonated oxirane characterization (Puzzarini+, 2014)
Accurate spectroscopic characterization of protonated oxirane:
a potential prebiotic species in Titan's atmosphere.
Puzzarini C., Ali A., Biczysko M., Barone V.
<Astrophys. J., 792, 118 (2014)>
=2014ApJ...792..118P 2014ApJ...792..118P (SIMBAD/NED BibCode)
ADC_Keywords: Planets ; Models, atmosphere
Keywords: ISM: molecules - line: identification - methods: data analysis -
molecular data
Abstract:
An accurate spectroscopic characterization of protonated oxirane has
been carried out by means of state-of-the-art computational methods
and approaches. The calculated spectroscopic parameters from our
recent computational investigation of oxirane together with the
corresponding experimental data available were used to assess the
accuracy of our predicted rotational and IR spectra of protonated
oxirane. We found an accuracy of about 10cm-1 for vibrational
transitions (fundamentals as well as overtones and combination bands)
and, in relative terms, of 0.1% for rotational transitions. We are
therefore confident that the spectroscopic data provided herein are a
valuable support for the detection of protonated oxirane not only in
Titan's atmosphere but also in the interstellar medium.
Description:
The coupled-cluster (CC) singles and doubles approximation augmented
by a perturbative treatment of triple excitations (CCSD(T);
Raghavachari et al., 1989, ChPhL, 157, 479) was employed in molecular
structure and anharmonic force-field calculations. Harmonic force
fields were also computed using the less expensive and less accurate
second-order Moller-Plesset perturbation theory (MP2; Moller &
Plesset, 1934, PhRv, 46, 618). CCSD(T) and MP2 calculations were
carried out in conjunction with the correlation-consistent basis sets,
(aug)-cc-p(C)VnZ (n = T, Q) (Dunning, 1989, JChPh, 90, 1007; Kendall
et al., 1992, JChPh, 96, 6796; Woon & Dunning, 1995, JChPh, 103,
4572), with the quantum-chemical CFour program package employed
throughout.
File Summary:
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FileName Lrecl Records Explanations
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ReadMe 80 . This file
table1.dat 9 18 Harmonic wavenumbers
table2.dat 254 18 Anharmonicity Constants X Matrix (Xmn = Xnm)
table3.dat 27 3425 Cubic, semi-diagonal quartic force constants
table4.dat 17 918 Coriolis couplings
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Byte-by-byte Description of file: table1.dat
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Bytes Format Units Label Explanations
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1- 9 F9.4 cm-1 Wave Harmonic wavenumber
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Byte-by-byte Description of file: table2.dat
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Bytes Format Units Label Explanations
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1- 2 I2 --- Index Normal mode label
4- 16 E13.6 cm-1 X1 X1n (n=1-18) Anharmonicity constant
18- 30 E13.6 cm-1 X2 ? X2n (n=2-18) Anharmonicity constant
32- 44 E13.6 cm-1 X3 ? X3n (n=3-18) Anharmonicity constant
46- 58 E13.6 cm-1 X4 ? X4n (n=4-18) Anharmonicity constant
60- 72 E13.6 cm-1 X5 ? X5n (n=5-18) Anharmonicity constant
74- 86 E13.6 cm-1 X6 ? X6n (n=6-18) Anharmonicity constant
88-100 E13.6 cm-1 X7 ? X7n (n=7-18) Anharmonicity constant
102-114 E13.6 cm-1 X8 ? X8n (n=8-18) Anharmonicity constant
116-128 E13.6 cm-1 X9 ? X9n (n=9-18) Anharmonicity constant
130-142 E13.6 cm-1 X10 ? X10n (n=10-18) Anharmonicity constant
144-156 E13.6 cm-1 X11 ? X11n (n=11-18) Anharmonicity constant
158-170 E13.6 cm-1 X12 ? X12n (n=12-18) Anharmonicity constant
172-184 E13.6 cm-1 X13 ? X13n (n=13-18) Anharmonicity constant
186-198 E13.6 cm-1 X14 ? X14n (n=14-18) Anharmonicity constant
200-212 E13.6 cm-1 X15 ? X15n (n=15-18) Anharmonicity constant
214-226 E13.6 cm-1 X16 ? X16n (n=16-18) Anharmonicity constant
228-240 E13.6 cm-1 X17 ? X17n (n=17-18) Anharmonicity constant
242-254 E13.6 cm-1 X18 ? X1818 Anharmonicity constant
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Byte-by-byte Description of file: table3.dat
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Bytes Format Units Label Explanations
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1- 2 I2 --- I1 Normal mode numbering index 1
4- 5 I2 --- I2 Normal mode numbering index 2
7- 8 I2 --- I3 Normal mode numbering index 3
10- 11 I2 --- I4 ? Normal mode numbering index 4 (1)
13- 27 F15.10 cm-1 FC Cubic or semidiagonal quartic force constant
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Note (1): Blank for cubic force constants.
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Byte-by-byte Description of file: table4.dat
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Bytes Format Units Label Explanations
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1 A1 --- Index Inertial axis numbering index
3- 4 I2 --- I1 Normal mode numbering index 1
6- 7 I2 --- I2 Normal mode numbering index 2
9- 17 F9.6 --- CC Coriolis coupling constant
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History:
From electronic version of the journal
(End) Preparated by [AAS], Patricia Vannier [CDS] 13-Apr-2017