Hyperfine structure of HDO and D2O by beam maser spectroscopy

Bluyssen, H.; Verhoeven, J.; Dymanus, A.

doi:10.1016/0375-9601(67)90864-x

Cited by 63 publications

(23 citation statements)

References 4 publications

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“…[13,42]). Though such a procedure led to good description of the experimental data [11,12], the authors themselves cast some doubts on their own analysis in a subsequent paper [14]. Nevertheless, we note a perfect agreement with our experimental as well as calculated values.…”

Section: Resultssupporting

confidence: 73%

“…For this reason, the Lamb-dip technique has been used in the present study to resolve the hyperfine structure of the rotational spectra as well as to provide transition frequencies with an accuracy of one order of magnitude, or even more, better than the standard techniques. The hyperfine structure of H 2 O, HDO and D 2 O has been investigated in the sixties by means of beam maser spectroscopy [11][12][13][14], but only incomplete information on the corresponding hyperfine parameters could be derived. Later on, in 1991, molecular beam electric resonance (MBER) measurements on the J = 1 1,1 and 1 10 rotational states provided values for the diagonal elements of the deuterium quadrupolecoupling tensor as well as for various combinations of the diagonal deuterium spin-rotation constants [15].…”

Section: Introductionmentioning

confidence: 99%

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The hyperfine structure in the rotational spectra of D2O: Lamb-dip measurements and quantum-chemical calculations

et al. 2010

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Section: Resultssupporting

confidence: 73%

Section: Introductionmentioning

confidence: 99%

The hyperfine structure in the rotational spectra of D2O: Lamb-dip measurements and quantum-chemical calculations

et al. 2010

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“…Nevertheless, they are consistent with an OOH hydroxyl bond. Beam-maser measurements on HOD (10,11) show that the electric field is almost cylindrically symmetric about the O-D bond, with q zz along the bond being about 308 kHz, and the asymmetry perpendicular to it, q xx Ϫ q yy , about 40 kHz. By a convenient coincidence, the O-D bond for the trans conformer is very nearly parallel to the a axis (Fig.…”

Section: Table 6 Results Of the Ab Initiomentioning

confidence: 98%

Rotational Spectra of Conformers and Isotopomers of 1-Hydroxynaphthalene

Whitham¹,

Jackson²,

Brown³

1999

Journal of Molecular Spectroscopy

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“…Table 1 presents the results obtained and the experimental data. 14, 15 One can conclude that the DFT approach with the hybrid B3LYP functional provides good results even if relative ly small double zeta split valence basis sets (6 31G**, 6 31++G**, cc pVDZ, and aug cc pVDZ) are used. The 6 31G basis set also led to a good result; however, it does not include polarization functions, which may be useful when considering clusters.…”

Section: Choice Of the Quantum Chemical Calculations Methodsmentioning

confidence: 97%

Quadrupole coupling constants of deuterons in molecular clusters Ca2+(D2O) n (n = 6, 8, 10, 18)

Pavlova

Chizhik

2009

Russ Chem Bull

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Characteristic features of the structure of Ca 2+ hydration shells were considered. The results of quantum chemical calculations were compared with experimental data obtained from the study of nuclear magnetic relaxation of deuterons in aqueous solutions of calcium salts. The influence of the basis set and computational procedure on the calculated 2 D quadrupole cou pling constants (QCC) in isolated water molecule was investigated. The 2 D QCC in molecular clusters (D 2 O) 5 and Ca 2+ (D 2 O) n (n =6, 8, 10, 18) were calculated using the B3LYP/6 31++G** density functional method.Key words: ab initio quantum chemical calculations, quantum chemical calculations, densi ty functional theory, B3LYP functional, molecular clusters, 2 D quadrupole coupling constants, NMR relaxation.Aqueous solutions of salts have been studied for long; however, their microstructure is not known with certainty. Nuclear magnetic relaxation measurements provide infor mation on the features of ion microstructure and ion hy dration in such molecular systems. 1 Among NMR relax ation processes, an important place is occupied by qua drupole coupling of nuclei with the spin I > 1/2. Its inten sity depends on the product of the nuclear electric quadru pole moment by the electric field gradient (EFG) at the nuclear site 1,2 called the quadrupole coupling constant (QCC). An independent determination of QCC permits more correct interpretation of experimental NMR relax ation data. Using quantum chemical methods, one can calculate the EFG tensors at the nuclear sites and, hence, the QCC of nuclei in various molecular complexes. How ever, the results of calculations depend on the computa tional method, on the basis set used to solve the electronic Schrödinger equation, and on the structure of the molecu lar clusters used to simulate the ion hydration shells. 3,4 Therefore, in the preliminary step one should thoroughly assess the influence of the above factors on the final out come by comparing the results of calculations with reli able experimental data.In this work, the local environment of an ion in aque ous electrolyte solutions is simulated by clusters contain ing different numbers of water molecules. The aim of this work is to elucidate the applicability of the cluster ap proach for the description of the structure of ion hydration shells and to calculate the 2 D QCC in these clusters using the density functional theory. Nuclear magnetic relaxation in aqueous electrolyte solutionsNMR relaxation is the process by which the equilibri um distribution of nuclei between the Zeeman energy states in an external magnetic field is established as a result of interaction between atomic nuclei with the environment. The type of interaction resulting in the equilibrium distri bution is called the relaxation channel (or mechanism). If there are several independent relaxation channels, the over all spin lattice relaxation rate can be expressed by the relation 1,2 ,(where T 1 k is the relaxation time for the kth channel. Most often, the condition for fast exchange ...

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Hyperfine structure of HDO and D2O by beam maser spectroscopy

Cited by 63 publications

References 4 publications

The hyperfine structure in the rotational spectra of D2O: Lamb-dip measurements and quantum-chemical calculations

The hyperfine structure in the rotational spectra of D2O: Lamb-dip measurements and quantum-chemical calculations

Rotational Spectra of Conformers and Isotopomers of 1-Hydroxynaphthalene

Quadrupole coupling constants of deuterons in molecular clusters Ca2+(D2O) n (n = 6, 8, 10, 18)

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