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7 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Theoretical study of CH 3 Cl-N 2 line shapes in the ν 1 band. Line mixing effects in QR doublets and QQ k sub-branches

Line coupling and line mixing effects of CH 3 Cl lines in the ν 1 band perturbed by N 2 have been investigated. We have taken into account the non-diagonality of the exp(–S 2 ) operator within specified line spaces as well as the k-degeneracy of the transitions (due to the double degeneracy of the j,k levels with k ≠ 0). These transitions should be considered as doublets coupled by the line mixing process. A new problem appears in the calculation when the atom-atom potential model is introduced. In order to overcome this difficulty, a pragmatic approach is proposed. Comparisons of theoretically calculated matrix elements of W with measurements of QR(j,k) doublets as well as some QQ k sub-branches, which are strongly affected by line mixing, have been made. Finally, the results show that the formalism improved in this way leads to rather accurate predictions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

The j and k dependencies of the line coupling and line mixing effects: Theoretical studies of the relaxation matrices of N 2 -broadened CH 3 D

Line coupling and line mixing effects in parallel and perpendicular bands of CH 3 D perturbed by N 2 have been studied. The work focuses on exhibiting the j and k dependencies of these two processes. The calculations were based on a previously reported anisotropic intermolecular potential including both the long-range multipole, induction, and dispersion forces and a short-range atom-atom model. Throughout this work, it is shown that components with L 1 = 3 of the atom-atom model are dominant contributions to the diffusion operator. As a consequence, in comparison with other molecular systems such as the CH 3 Cl-N 2 and CH 3 I-N 2 , theoretically predicted line coupling and line mixing effects exhibit completely new j and k dependencies. In general, the theoretically calculated halfwidths and intra-doublets’ off-diagonal elements of the relaxation matrix are in reasonable agreement with measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on NCl3 by Materials Project

NCl3 is Ammonia-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twelve nitrogen trichloride molecules. N3+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. All N–Cl bond lengths are 1.78 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one N3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NCl by Materials Project

NCl is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. N1+ is bonded to six equivalent Cl1- atoms to form a mixture of edge and corner-sharing NCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–Cl bond lengths are 2.33 Å. Cl1- is bonded to six equivalent N1+ atoms to form a mixture of edge and corner-sharing ClN6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on N3Cl by Materials Project

ClN3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four ClN3 clusters. there are three inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a water-like geometry to one N+0.33+ and one Cl1- atom. The N–N bond length is 1.25 Å. The N–Cl bond length is 1.75 Å. In the second N+0.33+ site, N+0.33+ is bonded in a distorted linear geometry to two N+0.33+ atoms. The N–N bond length is 1.15 Å. In the third N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one N+0.33+ atom. Cl1- is bonded in a single-bond geometry to one N+0.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NCl by Materials Project

NCl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. N1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All N–Cl bond lengths are 2.52 Å. Cl1- is bonded in a body-centered cubic geometry to eight equivalent N1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on N4Cl by Materials Project

(N2)3(NCl)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four chloramine molecules and four triazane molecules.

36 MATERIALS SCIENCE↗