TY - JOUR
T1 - Microwave measurements of rotational transitions and nitrogen quadrupole coupling for 2-aminopyridine
AU - Zhou, Zunwu
AU - Daly, Adam M.
AU - Kukolich, Stephen G.
N1 - Funding Information:
This material is based upon work supported by the National Science Foundation under Grant Nos. CHE-1057796 and CHE-1952289 at the University of Arizona. We are very grateful to UITS-HPC computing facilities 12 for the computing time provided on the Ocelote system. This material is based, in part, upon High Performance Computing (HPC) resources supported by the University of Arizona TRIF, UITS, and Research, Innovation, and Impact (RII) and maintained by the UArizona Research Technologies department.
Publisher Copyright:
© 2021 Elsevier Inc.
PY - 2021/4
Y1 - 2021/4
N2 - The high-resolution microwave rotational spectrum was measured for 2-aminopyridine in the 4.5–13.2 GHz range using a pulsed beam Fourier transform microwave spectrometer. The measured transitions for the parent isotopologue in the 0+ vibrational state of the amino group inversion vibration were used to determine accurate rotational constants and quadrupole coupling constants for the two 14N atoms in the molecule. The molecular parameters determined for the 2-aminopyridine in 0+ vibrational state have the following values: A = 5780.374(1) MHz, B = 2733.5017(3) MHz, C = 1857.6768(3) MHz, 1.5χaa (14N1) = 3.5789(45) MHz, 0.25(χbb – χcc) (14N1) = 1.5033(24)MHz, 1.5χaa (14N2) = -0.0958(70) MHz, and 0.25(χbb – χcc) (14N2) = −1.1615(21) MHz. The measured quadrupole coupling constants are in excellent agreement with those calculated using different computational methods and basis sets. It is noted that the calculation using the MP2 functional with cc-pvDz basis set closely reproduces the experimental values for quadrupole coupling constants for the two 14N atoms.
AB - The high-resolution microwave rotational spectrum was measured for 2-aminopyridine in the 4.5–13.2 GHz range using a pulsed beam Fourier transform microwave spectrometer. The measured transitions for the parent isotopologue in the 0+ vibrational state of the amino group inversion vibration were used to determine accurate rotational constants and quadrupole coupling constants for the two 14N atoms in the molecule. The molecular parameters determined for the 2-aminopyridine in 0+ vibrational state have the following values: A = 5780.374(1) MHz, B = 2733.5017(3) MHz, C = 1857.6768(3) MHz, 1.5χaa (14N1) = 3.5789(45) MHz, 0.25(χbb – χcc) (14N1) = 1.5033(24)MHz, 1.5χaa (14N2) = -0.0958(70) MHz, and 0.25(χbb – χcc) (14N2) = −1.1615(21) MHz. The measured quadrupole coupling constants are in excellent agreement with those calculated using different computational methods and basis sets. It is noted that the calculation using the MP2 functional with cc-pvDz basis set closely reproduces the experimental values for quadrupole coupling constants for the two 14N atoms.
KW - Hyperfine structure
KW - Microwave spectroscopy
KW - Quadrupole coupling
KW - Rotational constants
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U2 - 10.1016/j.jms.2021.111457
DO - 10.1016/j.jms.2021.111457
M3 - Article
AN - SCOPUS:85104278028
SN - 0022-2852
VL - 378
JO - Journal of Molecular Spectroscopy
JF - Journal of Molecular Spectroscopy
M1 - 111457
ER -