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Abstract
The dataset includes input and output files for the fitting of the rotational and vibrorotational transition lines related to the v=0,1,2 vibrational states of the NH out-of-plane bending motion of pyrrole in the gas phase using the SPFIT program of the CALPGM suite.
The following information is provided:
(i) fitting files for the normal species including pure rotational line transition of the ground and first excited vibrational state and vibrorotational bands of the fundamental, first overtone, and first hot band using the S-reduction and the Watson's III-l representation.
(ii) fitting files for the normal species including pure rotational line transition of the ground and first excited vibrational state and vibrorotational bands of the fundamental, first overtone, and first hot band using the Watson's S-reduction and the I-r representation.
(iii) fitting files for the rotational transition lines of the 13C2 isotopologue using the Watson's S-reduction and the III-l representation.
(iv) fitting files for the rotational transition lines of the 13C3 isotopologue using the Watson's S-reduction and the III-l representation.
Abstract
The dataset includes input and output files for the fitting of the rotational and vibrorotational transition lines related to the v=0,1,2 vibrational states of the NH out-of-plane bending motion of pyrrole in the gas phase using the SPFIT program of the CALPGM suite.
The following information is provided:
(i) fitting files for the normal species including pure rotational line transition of the ground and first excited vibrational state and vibrorotational bands of the fundamental, first overtone, and first hot band using the S-reduction and the Watson's III-l representation.
(ii) fitting files for the normal species including pure rotational line transition of the ground and first excited vibrational state and vibrorotational bands of the fundamental, first overtone, and first hot band using the Watson's S-reduction and the I-r representation.
(iii) fitting files for the rotational transition lines of the 13C2 isotopologue using the Watson's S-reduction and the III-l representation.
(iv) fitting files for the rotational transition lines of the 13C3 isotopologue using the Watson's S-reduction and the III-l representation.
Document type
Dataset
Creators
Keywords
Pyrrole, Rotational spetrum, Vibrorotational spectrum, Hyperfine structure
Subjects
DOI
Contributors
Deposit date
28 Apr 2025 15:01
Last modified
28 Apr 2025 15:01
Related identifier
URI
Other metadata
Document type
Dataset
Creators
Keywords
Pyrrole, Rotational spetrum, Vibrorotational spectrum, Hyperfine structure
Subjects
DOI
Contributors
Deposit date
28 Apr 2025 15:01
Last modified
28 Apr 2025 15:01
Related identifier
URI
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