Rotational Spectrum of the Mixed van der Waals Triad Pyridine-Ar-Ne

被引:11
|
作者
Melandri, Sonia [1 ]
Giuliano, Barbara M. [1 ]
Maris, Assimo [1 ]
Evangelisti, Luca [1 ]
Velino, Biagio [2 ]
Caminati, Walther [1 ]
机构
[1] Univ Bologna, Dept Chem, I-40126 Bologna, Italy
[2] Univ Bologna, Dept Phys & Inorgan Chem, I-40136 Bologna, Italy
关键词
ab initio calculations; noble gases; pulsed-jet spectroscopy; rotational spectroscopy; van der Waals complexes; TRANSFORM MICROWAVE-SPECTRUM; MOLECULAR-BEAM; SPECTROSCOPY; COMPLEXES; TRIMER; RELAXATION;
D O I
10.1002/cphc.200900366
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We report the Fourier transform microwave spectra of four isotopologues of the hetero triad pyridine-Ar-Ne, formed by the combination of two isotopes of the nitrogen atom (N-14 and N-15) in pyridine with two isotopes of the rare gas (RG) atoms (Ne-20 and Ne-22), by using pulsed jet spectroscopy. We detected the conformer denoted [1,1], with the Ne and Ar atoms located one on each side of the ring plane. The [2,0] species, with the two RG atoms on the same side of the ring, was not observed. Ab initio MP2/6-311 ++G** calculations suggest the rotational spectrum of this species to be complicated by the presence of several almost equivalent minima, separated by very low barriers. Four structural van der Waals parameters, R-Ar R-Ne, theta(Ar) and theta(Ne), which localize the RG atoms with respect to pyridine, are determined. The N-14 nuclear quadrupole coupling constants are obtained for the isotopologues containing this nucleus.
引用
收藏
页码:2503 / 2507
页数:5
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