Millimeter-wave detection of doubly excited bending mode in the CO–N2 van der Waals complex

Tarabukin, I.V.; Surin, L. A.; Schlemmer, Stephan

doi:10.1016/j.jms.2019.05.014

Cited by 2 publications

(2 citation statements)

References 20 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…These works were followed by studies of the microwave and millimeter transitions in the complex, [48][49][50][51][52] and several studies devoted to the transitions in the IR region. 53,54 We recall also two very recent studies of this complex in the millimeter range, 55,56 which provided an accurate test of the recently reported PESs. 55,57,58 The theoretical investigations on the CO-N 2 complex were reviewed in more detail in a previous paper.…”

Section: Accepted Manuscriptmentioning

confidence: 71%

Ab initio investigation of the CO–N2 quantum scattering: The collisional perturbation of the pure rotational R(0) line in CO

Jóźwiak

Thibault

Cybulski

et al. 2021

The Journal of Chemical Physics

View full text Add to dashboard Cite

We report fully quantum calculations of the collisional perturbation of a molecular line for a system that is relevant for Earth's atmosphere. We consider the N 2 -perturbed pure rotational R(0) line in CO. The results agree well with the available experimental data. This work constitutes a significant step towards populating the spectroscopic databases with ab initio collisional line-shape parameters for atmosphere-relevant systems. The calculations were performed using three different recently reported potential energy surfaces (PESs). We conclude that all three PESs lead to practically the same values of the pressure broadening coefficients.

show abstract

Section: Accepted Manuscriptmentioning

confidence: 71%

Ab initio investigation of the CO–N2 quantum scattering: The collisional perturbation of the pure rotational R(0) line in CO

Jóźwiak

Thibault

Cybulski

et al. 2021

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…As in the case of many other weakly bound systems, for example, NH 3 -CO 31 and N 2 -CO, 49,50 it is useful to label the NH 3 -N 2 energy levels with the rotational angular momenta of the constituent monomers, j NH 3 and j N 2 , even though these rotations are hindered in the complex. Furthermore, due to symmetry and nuclear spin statistics of the three equivalent H atoms in NH 3 N atoms in N 2 , all levels are separated into four distinct groups corresponding to complexes combined from ortho-NH 3 or para-NH 3 with ortho-N 2 or para-N 2 .…”

Section: B Energy Levelsmentioning

confidence: 99%

Ab initio potential energy surface and microwave spectrum of the NH3–N2 van der Waals complex

Surin

Tarabukin

Hermanns

et al. 2020

The Journal of Chemical Physics

View full text Add to dashboard Cite

We present a five-dimensional intermolecular potential energy surface (PES) of the NH3–N2 complex, bound state calculations, and new microwave (MW) measurements that provide information on the structure of this complex and a critical test of the potential. Ab initio calculations were carried out using the explicitly correlated coupled cluster [CCSD(T)-F12a] approach with the augmented correlation-consistent aug-cc-pVTZ basis set. The global minimum of the PES corresponds to a configuration in which the angle between the NH3 symmetry axis and the intermolecular axis is 58.7° with the N atom of the NH3 unit closest to the N2 unit, which is nearly parallel to the NH3 symmetry axis. The intermolecular distance is 7.01 a0, and the binding energy De is 250.6 cm–1. The bound rovibrational levels of the four nuclear spin isomers of the complex, which are formed when ortho/para (o/p)-NH3 combines with (o/p)-N2, were calculated on this intermolecular potential surface. The computed dissociation energies D0 are 144.91 cm−1, 146.50 cm−1, 152.29 cm−1, and 154.64 cm−1 for (o)-NH3–(o)-N2, (o)-NH3–(p)-N2, (p)-NH3–(o)-N2, and (p)-NH3–(p)-N2, respectively. Guided by these calculations, the pure rotational transitions of the NH3–N2 van der Waals complex were observed in the frequency range of 13–27 GHz using the chirped-pulse Fourier-transform MW technique. A complicated hyperfine structure due to three quadrupole 14N nuclei was partly resolved and examined for all four nuclear spin isomers of the complex. Newly obtained data definitively established the K values (the projection of the angular momentum J on the intermolecular axis) for the lowest states of the different NH3–N2 nuclear spin isomers.

show abstract

Millimeter-wave detection of doubly excited bending mode in the CO–N2 van der Waals complex

Cited by 2 publications

References 20 publications

Ab initio investigation of the CO–N2 quantum scattering: The collisional perturbation of the pure rotational R(0) line in CO

Ab initio investigation of the CO–N2 quantum scattering: The collisional perturbation of the pure rotational R(0) line in CO

Ab initio potential energy surface and microwave spectrum of the NH3–N2 van der Waals complex

Contact Info

Product

Resources

About