Hyperfine splitting,isotope shift,and level energy of the 3S states of (6,7)Li

We study the 2S-3S transition of (6,7)Li by high-precision laser spectroscopy using two-photon Doppler-free excitation and photoionization detection. Interferometric cross referencing to metrologic Rb 3S-5D two-photon transitions allowed measurement of the transition isotope shift and hyperfine splitting in the 3S state with precision at the 30 kHz level. The results are IS=11 453.734(30) MHz, A(3S)(6Li)=35.263(15) MHz, and A(3S)(7Li)=93.106(11) MHz. Combined with recent theoretical work, the isotope shift yields a new value for the change in squared nuclear charge radii DeltaR(2)=0.47(5) fm(2). This is compared with other work and some existing discrepancies are resolved.     

High-resolution rotational spectroscopy in a cold ion trap: H2D+ and D2H+

The lowest-lying 1(01) <-- 0(00) transition of para-H(2)D(+) and 1(11) <-- 0(00) of ortho-D(2)H(+) has been detected by the enhancement of the D/H isotope exchange reaction in collisions with p-H2 upon rotational excitation. These are the first pure rotational spectra of molecular ions by action spectroscopy. For this purpose, a cryogenic multipole ion trap has been combined with narrow-band tunable radiation sources operating in the 1.25 to 1.53 THz range. The low temperature of the ions allows us to determine the astronomically important transitions with a relative precision of Delta nu/nu=10(-8). While the 1 476 605.708(15) MHz line center frequency for the o-D(2)H(+) transition agrees very well with previous unpublished work, the 1 370 084.880(20) MHz line center frequency for the p-H(2)D(+) transition deviates by 61 MHz. Potential future applications of this new approach to rotational spectroscopy are discussed.     

EPR and HYSCORE investigation of the electronic structure of the model complex Mn(imidazole)6: exploring Mn(II)-imidazole binding using single crystals

The electronic structure of the Mn(II)-imidazole binding was studied by EPR spectroscopy using the model complex Mn(Im)(6) diluted in a single crystal of Zn(Im)(6)Cl(2).4(H(2)O). The second rank zero-field splitting (ZFS) tensor (D tensor) of the two sites, a and b, present in the crystal was determined by measuring the orientation patterns of the echo-detected EPR spectra in three different planes at 10K (D(a)=-106, D(b)=-118, E(a)=-17, E(b)=-22x10(-4)cm(-1). Euler angles with respect to the crystal habitus: alpha(a)=13 degrees , beta(a)=76 degrees , gamma(a)=108.5 degrees , alpha(b)=14 degrees , beta(b)=73.5 degrees , gamma(b)=103.5 degrees ). The contribution of cubic ZFS terms to the spectrum allowed us to determine the orientation of the N-Mn-N directions of the complex as well (Euler angles in the D tensor reference frame alpha=100 degrees , beta=23 degrees , gamma=0 degrees , both centers having the same orientation). The hyperfine interactions with (14)N were explored by HYSCORE spectroscopy. The correlation patterns and modulation amplitudes in the 2D experiments were studied for different electron spin transitions and orientations of the crystal. Signals of three different pairs of nitrogens were found. The results were analyzed considering that the N-Mn binding directions are principal directions of the hyperfine and nuclear quadrupole tensor of (14)N. All three pairs of nitrogens were found to be almost equivalent with an isotropic contribution of A(iso) approximately 3.2MHz and an almost axial anisotropic coupling of 2T approximately 1.1MHz along the N-Mn bonding direction. The nuclear quadrupole principal values are 1.5MHz along the bonding direction, -0.6MHz in the direction perpendicular to the imidazole plane, and -0.9MHz in the direction perpendicular to both.     

Electron spin relaxation in pseudo-Jahn-Teller low-symmetry Cu(II) complexes in diaqua(L-aspartate)Zn(II).H(2)O crystals.

Low-temperature (4-55 K) pulsed EPR measurements were performed with the magnetic field directed along the z-axis of the g-factor of the low-symmetry octahedral complex [(63)Cu(L-aspartate)(2)(H2O)2] undergoing dynamic Jahn-Teller effect in diaqua(L-aspartate)Zn(II) hydrate single crystals. Spin-lattice relaxation time T(1) and phase memory time T(M) were determined by the electron spin echo (ESE) method. The relaxation rate 1/T(1) increases strongly over 5 decades in the temperature range 4-55 K. Various processes and mechanisms of T(1)-relaxation are discussed, and it is shown that the relaxation is governed mainly by Raman relaxation processes with the Debye temperature Theta(D)=204 K, with a detectable contribution from disorder in the doped Cu(2+) ions system below 12 K. An analytical approximation of the transport integral I(8) is given in temperature range T=0.025-10Theta(D) and applied for computer fitting procedures. Since the Jahn-Teller distorted configurations differ strongly in energy (delta(12)=240 cm(-1)), there is no influence of the classical vibronic dynamics mechanism on T(1). Dephasing of the ESE (phase relaxation) is governed by instantaneous diffusion and spectral diffusion below 20 K with resulting rigid lattice value 1/T(0)(M)=1.88 MHz. Above this temperature the relaxation rate 1/T(M) increases upon heating due to two mechanisms. The first is the phonon-controlled excitation to the first excited vibronic level of energy Delta=243 cm(-1), with subsequent tunneling to the neighbor potential well. This vibronic-type dynamics also produces a temperature-dependent broadening of lines in the ESEEM spectra. The second mechanism is produced by the spin-lattice relaxation. The increase in T(M) is described in terms of the spin packets forming inhomogeneously broadened EPR lines.     

Zeeman-driven phase transition within the superconducting state of κ-(BEDT-TTF)2Cu(NCS)2

(13)C nuclear magnetic resonance measurements were performed on κ-(BEDT-TTF)(2)Cu(NCS)(2), with the external field placed parallel to the quasi-2D conducting layers. The absorption spectrum is used to determine the electronic spin polarization M(s) as a function of external field H at a temperature T=0.35 K. A discontinuity in the derivative dM(s)/dH at an applied field of H(s)=213±3 kOe is taken as evidence for a Zeeman-driven transition within the superconducting state and stabilization of inhomogeneous superconductivity.     

Microwave Spectrum of 2-Methylcyclohexanone

The five lowest J rotational transitions of (13)C(16)O have been measured by saturation-dip spectroscopy to an accuracy of about 2 kHz, employing phase-stabilized backward-wave oscillators (BWOs). These highly precise measurements cover the transitions from J = 2 <-- 1 to J = 6 <-- 5 with frequencies ranging from 220 to 661 GHz. For each of the five observed rotational transitions, the narrow linewidths of the saturation dips (about 20 kHz) permitted the resolution of the hyperfine splitting for the first time. This splitting is caused by the (13)C-nuclear spin-rotation interaction yielding a value for the nuclear spin-rotation coupling constant of C(I)((13)C(16)O). If combined with the beam measurements (C(I)((13)C(16)O) = 32.63(10) kHz), a slight J-dependence of the spin-rotation coupling constant can be determined (C(J) = 30 +/- 13 Hz). In addition, we have measured in the Doppler-limited mode several higher J rotational line positions of (13)C(16)O up to 991 GHz with an accuracy of 5 kHz. The two line positions (J = 12 <-- 11 and J = 14 <-- 13) were recorded by multiplying BWO frequency with an accuracy of 100 kHz. The rotational transitions J = 17 <-- 16 and J = 18 <-- 17 were measured with an accuracy between 15 and 25 kHz by using the Cologne sideband spectrometer for terahertz applications COSSTA. Copyright 2000 Academic Press.     

Nuclear Quadrupole Coupling Constants of Chlorine and Microwave Spectrum, Structure, and ab Initio Calculation of 1-Chloro-1,1,2-trifluoroethane

The microwave spectrum of the ³⁵Cl and ³⁷Cl isotopic species of 1-chloro-1,1,2-trifluoroethane (HCFC-133b) has been investigated in the frequency region 10 to 50 GHz using a Stark modulation microwave spectrometer. A pulsed jet Fourier transform microwave spectrometer was also used for the measurement of hyperfine splittings. A least-squares analysis of the observed b-type Q- and R-branch transition frequencies gave rotational and centrifugal distortion constants and components of the chlorine nuclear quadrupole coupling constant tensors in the principal axes system as follows: A=4625.161 (3) MHz, B=2004.127 (2) MHz, C=1875.813 (2) MHz, Δ_J=0.144 (9) kHz, Δ_JK=1.0748 (8) kHz, Δ_K=1.57 (1) kHz, δ_J=0.01376 (4) kHz, δ_K=−0.146 (4) kHz, χ_aa=−57.958 (10) MHz, χ_bb=21.231 (11) MHz, and χ_cc=36.727 (11) MHz for ³⁵ClCF₂CH₂F species, and A=4607.684 (6) MHz, B=1960.565 (2) MHz, C=1834.823 (2) MHz, Δ_J=0.106 (7) kHz, Δ_JK=1.022 (3) kHz, Δ_K=1.48 (1) kHz, δ_J=0.0142 (2) kHz, δ_K=−0.18 (2) kHz, χ_aa=−46.268 (11) MHz, χ_bb=17.319 (13) MHz, and χ_cc=28.950 (13) MHz for ³⁷ClCF₂CH₂F species. The structural parameters are calculated from the observed six rotational constants by assuming the partial structure of ab initio calculation. The electronic properties of the C-Cl bond are evaluated from the observed nuclear quadrupole constants of chlorine. These molecular properties are compared with those of other related molecules.     

Bond-shift rearrangement in solid Li(3)P(7)(monoglyme)(3): a (31)P MAS NMR study.

The (31)P MAS NMR spectrum of solid Li(3)P(7)(monoglyme)(3) has been reinvestigated over a wide temperature range (-70 to +77 degrees C) and under conditions of better resolution (Larmor frequency of 162 MHz and spinning rate of approximately 30 kHz) than previously measured (121 MHz and 13 kHz). At low temperatures three spinning sideband (ssb) manifolds are observed: a singlet (centered at -45 ppm relative to 85% H(3)PO(4)) due to the apical atom (A) of the P(7)-cage trianion; a 1 : 1 : 1 triplet (at -110, -117, and -124.5 ppm) due to the negatively charged equatorial (E) atoms, and a one to two doublet (at -161 and -168.5 ppm) due to the basal (B) atoms. These results are consistent with the P(7) cage having nearly, but not perfect, C(3v) symmetry. The compound appears to be well ordered in the solid state with very little structural dispersity. On heating, the NMR lines broaden and eventually coalesce into a single ssb manifold. This behavior is ascribed to bond-shift rearrangement similar to the Cope rearrangement in bullvalene. A MAS 2D exchange experiment and a quantitative analysis of the 1D NMR lineshapes indicate that, unlike in solution where the rearrangement involves a single bond shift at a time, in the solid the process involves a succession of two bond shifts: The first leads to an intermediate species in which the rearranged P(7) cage is inverted, while in the subsequent step a second bond shift takes place that also restores the original orientation of the cage in the lattice. The overall effect of the double bond shift is equivalent to cyclic permutation of the phosphorus atoms within the five member rings of the P(7)-cage. The quantitative analysis of the dynamic lineshapes shows that this cyclic permutation proceeds at a different rate in one ring (k(d)(1)) than in the other two (k(d)(2,3)). The kinetic parameters for these processes are E(a)(1)=18.7 kJ/mol, E(a)(2,3)=58.0 kJ/mol, k(d)(1)(17 degrees C)=k(d)(2,3)(17 degrees C)=10(4) s(-1). No indications for independent threefold molecular jumps of the P(7) cage were found.     

Microwave Spectrum,Nuclear Quadrupole Coupling Constants,and Structure of Bromodifluoromethane

The microwave spectrum of bromodifluoromethane, CHBrF₂(Halon 1201) has been studied for the first time from 7 to 40 GHz. A least-squares analysis of the observedc-type transition frequencies gave rotational and centrifugal distortion constants and components of the bromine nuclear quadrupole coupling constant tensor in the principal axes system as follows:A= 10199.7186(62) MHz,B= 2903.4150(26) MHz,C= 2360.1521(23) MHz, Δ_J= 0.660(14) kHz, Δ_JK= 2.87(11) kHz, Δ_K= 8.95 kHz, δ_J= 0.1344(24) kHz, δ_K= 3.22(15) kHz, χ_aa= 521.281(92) MHz, χ_bb− χ_cc= −38.32(9) MHz, and |χ_ac| = 187.1(26) MHz for the⁷⁹Br species;A= 10199.5567(54) MHz,B= 2876.5588(20) MHz,C= 2342.3796(18) MHz, Δ_J= 0.652(12) kHz, Δ_JK= 2.77(9) kHz, Δ_K= 8.21(61) kHz, δ_J= 0.1300(19) kHz, δ_K= 2.97(13) kHz, χ_aa= 435.61(10) MHz, χ_bb− χ_cc= −32.08(8) MHz, and |χ_ac| = 148.5(29) MHz for the⁸¹Br species. The structural parameters are calculated from all these rotational constants and the electronic properties of the carbon–bromine bond in bromodifluoromethane are evaluated from the observed nuclear quadrupole coupling constants. These molecular properties are compared with those of other related molecules.     

Rotational Spectrum of Sarin

As part of an effort to examine the possibility of using molecular-beam Fourier-transform microwave spectroscopy to unambiguously detect and monitor chemical warfare agents, we report the first observation and assignment of the rotational spectrum of the nerve agent Sarin (GB) (Methylphosphonofluoridic acid 1-methyl-ethyl ester, CAS #107-44-8) at frequencies between 10 and 22 GHz. Only one of the two low-energy conformers of this organophosphorus compound (C(4)H(10)FO(2)P) was observed in the rotationally cold (T(rot)<2 K) molecular beam. The experimental asymmetric-rotor ground-state rotational constants of this conformer are A=2874.0710(9) MHz, B=1168.5776(4) MHz, C=1056.3363(4) MHz (Type A standard uncertainties are given, i.e., 1sigma), as obtained from a least-squares analysis of 74 a-, b-, and c-type rotational transitions. Several of the transitions are split into doublets due to the internal rotation of the methyl group attached to the phosphorus. The three-fold-symmetry barrier to internal rotation estimated from these splittings is 677.0(4) cm(-1). Ab initio electronic structure calculations using Hartree-Fock, density functional, and Moller-Plesset perturbation theories have also been made. The structure of the lowest-energy conformer determined from a structural optimization at the MP2/6-311G(**) level of theory is consistent with our experimental findings. Copyright 2001 Academic Press.     

Experimental evidence for two gaps in the high-temperature La1.83Sr0.17CuO4 superconductor

The in-plane magnetic field penetration depth (lambda(ab)) in single-crystal La1.83Sr0.17CuO4 was investigated by muon-spin rotation (muSR). The temperature dependence of lambda(ab)(-2) has an inflection point around 10-15 K, suggesting the presence of two superconducting gaps: a large gap (Delta(1)(d)) with d-wave and a small gap (Delta(2)(s)) with s-wave symmetry. The zero-temperature values of the gaps at mu(0)H=0.02 T were found to be Delta(1)(d)(0)=8.2(1) meV and Delta(2)(s)(0)=1.57(8) meV.     

氩气/甲烷/空气介质阻挡放电等离子体的发射光谱诊断

为了获得可燃气体的放电及等离子体发射光谱特性,进一步揭示等离子体助燃作用下燃料在稀燃状态的点火与燃烧特性,在常压下以氩气作为载气对预混的甲烷和空气进行放电研究。实验基于平行板电极射频(13.56 MHz)介质阻挡放电的等离子体发生装置,首先在常压下对体积分数为90%氩气/10%空气的混合气体开展放电研究;再在90%氩气含量不变的情况下,调节空气含量并加入与之能形成燃烧化学当量比Φ＝1的甲烷,氩气/甲烷/空气的混合气体同样能实现稳定而均匀的放电;最后分别在90%氩气含量不变,甲烷和空气在当量比为Φ＝0.4～1.9六种情况下进行放电实验。由光谱仪记录不同放电工况下的发射光谱信息,诊断反应产物类型,利用观测到的氮分子第二正带系(0-2)380.4 nm和(1-3)375.4 nm处的发射谱线,与自编程序计算的模拟谱线拟合,得出分子转动温度(即气体温度)。研究结果表明：通过拟合模拟光谱与实验所测发射光谱的方法推测分子转动温度,进而获得气体的平动温度,氩气/空气放电的气体温度可达到1 150 K,氩气/甲烷/空气Φ＝1时放电气体温度升高到1 390 K;甲烷与空气形成不同当量比时,所测等离子体气体温度相对于90%氩气/10%空气混合气体温度的温升在70～240 K范围变化;由光谱信息观测到CH,H,OH和CH₂O等活性粒子的存在以及气体温度的升高,表明可燃成分混合气在射频电场放电作用下发生等离子体燃烧化学反应并释放出化学热。     

Microwave spectrum and conformation of vinyl mercaptan: The syn rotamer

Rotational spectra of vinyl mercaptan (ethenethiol) CH₂CHSH and its isotopic modification CH₂CHSD have been studied by microwave spectroscpy. The molecule has been found to exist in two rotameric forms, syn and anti, associated with different orientations of the SH bond with respect to the vinyl framework. In this paper results are reported for the more stable syn form which is shown to be planar with ground state rotational constants A = 49 815.28(6) MHz, B = 5835.716(14) MHz, C = 5222.081(11) MHz, D_J = 2.85(17) kHz, D_JK = ?33.22(2.08) kHz, and δ_J = 0.425(65) kHz. Spectra have also been observed for the first and second excited states of the SH torsional vibration and the first excited state of the CCS angle bending mode. The dipole moment of the syn rotamer is μ_a = 0.813(1), μ_b = 0.376(4), and μ_total = 0.896(3) D.     

Cobalt-59 NMR and X-ray diffraction studies of hydrated and dehydrated (+/-)-tris(ethylenediamine) cobalt(III) chloride

Cobalt-59 NMR experiments have been carried out on single-crystal and polycrystalline (powder) samples of (+/-)-tris(ethylenediamine)cobalt(III) chloride trihydrate, (+/-)-[Co(en)(3)]Cl(3) x 3H(2)O, and of its dehydrate. In addition, the X-ray crystal structure of the dehydrated sample has been determined. X-ray diffraction measurements confirm a long-held assumption that dehydration has only minor effects on the structure of the [Co(en)(3)](3+) cation. Nevertheless, these small differences have a detectable effect on the 59Co nuclear magnetic resonance properties of these compounds; in particular, the nuclear quadrupole coupling constant, C(Q). Straightforward identification of the c-axis for large single crystals of (+/-)-[Co(en)(3)]Cl(3).3H(2)O and of its dehydrate allowed us to obtain single-crystal 59 Co NMR data by orienting the crystals in an MAS rotor. Data collected on single crystals and polycrystalline samples indicate that C(Q)=-3.05+/-0.05 and -2.80+/-0.05 MHz for the hydrated and dehydrated samples, respectively; the signs have been assigned on the basis of a point charge model. The chemical shift tensor principal components were also determined: for the hydrated sample, delta(perpendicular)=7281+/-2 ppm, delta(parallel)=7004+/-4 ppm and delta(iso)=7189 ppm; for the dehydrated sample, delta(perpendicular)=7288+/-2 ppm, delta(parallel)=7008+/-4 ppm and delta(iso)=7195 ppm. The electric field gradient and chemical shift tensors are axially symmetric, as required by crystal symmetry.     

Solid state water motions revealed by deuterium relaxation in 2H2O-synthesized kanemite and 2H2O-hydrated Na+-zeolite A

Deuterium NMR relaxation experiments, low temperature deuterium NMR lineshape analysis, and FTIR spectra are consistent with a new model for solid state jump dynamics of water in (2)H(2)O-synthesized kanemite and (2)H(2)O-hydrated Na(+)-Zeolite A. Exchange occurs between two populations of water: one in which water molecules are directly coordinated to sodium ions and experience C(2) symmetry jumps of their OH bonds, and a population of interstitial water molecules outside the sodium ion coordination sphere that experience tetrahedral jumps of their OH bonds. For both samples the C(2) jump rate is much faster than the tetrahedral jump rate. (2)H NMR relaxation experiments match well with the fast exchange regime of the model over a wide range of temperatures, including room temperature and above. For hydrated Zeolite A, the kinetic activation parameters for the tetrahedral and C(2) symmetry jumps are Delta H tet++=+17 kJ/mol, Delta S tet++=-109 J/(mol K), Delta H C2++=+19 kJ/mol, and Delta S C2++=-20 J/(mol K). For kanemite, Delta H tet++ =+23 kJ/mol, Delta S tet++=-69 J/(mol K), Delta H C2++ =+23 kJ/mol, and Delta S C2++ =-11 J/(mol K).     

Microwave spectrum and conformation of vinyl mercaptan: The anti rotamer

Microwave spectra of the anti rotamer of vinyl mercaptan and its SD isotopic species have been studied in the frequency range 12–60 GHz. For the normal species rotational and centrifugal distortion constants have been obtained for the ground and first three excited states of the SH torsional mode, the ground state values being A = 49 422.75(5) MHz, B = 5 897.215(9) MHz, C = 5 279.436(9) MHz, D_J = 3.12(11) kHz, D_JK = ?38.50(1.71) kHz, and δ_J = 0.498(51) kHz. An approximate potential function for the SH torsion in the vicinity of the anti conformation, derived using the observed variation of rotational constants with vibrational quantum number, reveals the presence of a small potential barrier of 19 cm^?1 at the planar conformation. The v = 0 state lies above this barrier so the molecule is essentially planar in the ground state in spite of the observed negative value for the inertia defect (?0.1976(2) a.m.u.Ų). The anti rotamer is found to be 50 ± 25 cm^?1 less stable than the syn rotamer. The dipole moment has the ground state values μ_a = 0.425(10), μ_b = 1.033(10), and μ_total = 1.117(14) D and is shown to vary considerably with vibrational quantum number. Evidence for significant structural changes in going from the syn rotamer to the anti rotamer is also presented.     

Electron spin resonance studies of 199HgH, 201HgH, 199HgD and 201HgD isolated in neon and argon matrices at 4K: an electronic structure investigation

Various isotopomers of the mercury hydride radical (HgH) have been generated in a microwave discharge and trapped in neon and argon matrices at 4 K for electron spin resonance (ESR) investigations. Both the dipolar (A_dip) and isotropic (A_iso) components of the nuclear hyperfine interactions have been directly measured for ¹⁹⁹Hg, ²⁰¹Hg, H and D. Electronic structure information for HgH in its X²Σ ground state obtained from the hyperfine data is compared with theoretical results from several different computational methods. The hyperfine interactions in HgH are unusually large with A_iso(¹⁹⁹Hg) = 6859(3), A_dip(¹⁹⁹Hg) = 446(3), A_iso(H) = 730(2) and A_dip(H) = 0(2) MHz. A standard analysis of the hyperfine interactions demonstrates the need for a more in-depth theoretical treatment of HgH that should include relativistic effects. An interesting shift in spin density is observed when deuterium replaces hydrogen in HgH. The decreased spin density on deuterium, which was demonstrated in earlier studies, can now be more fully investigated since these new measurements confirm an associated increase in spin density on mercury     

Ni(C3H10N2)2NO2(ClO4)晶体的ESR研究

报道了Ni(C₃H₁₀N₂)₂NO₂(ClO₄)晶体在T=1.5K温度和W波段的ESR实验.建立了d⁸离子基态³A₂(F)的零场分裂参量D,E,和g因子与斜方对称晶场势参量间的关系,并应用于Ni(C₃H₁₀N₂)₂NO₂(ClO₄)晶体.计算值与实验数据符合很好,表明所给关系式是合理的.     

Precise frequency measurements of atomic transitions by use of a Rb-stabilized resonator

We demonstrate a technique for frequency measurements of atomic transitions with a precision of 30 kHz. The frequency is measured with a ring-cavity resonator whose length is calibrated against a reference laser locked to the D2 line of 87Rb, the frequency of which is known with 10-kHz accuracy. We have used this method to measure the hyperfine structure in the 5P(3/2) state of 85Rb. We obtain precise values for the hyperfine constants, A = 25.041(6) MHz and B = 26.013(25) MHz, and a value of 77.992(20) MHz for the isotope shift in the D2 line.     

Determination of the 17O NMR tensors in potassium hydrogen dibenzoate: a salt containing a short O...H...O hydrogen bond

Solid-state 17O NMR spectra were obtained at 4.70, 11.75 and 19.60T for potassium hydrogen [17O(4)]dibenzoate (PHB) under both magic-angle spinning and stationary conditions. Spectral analyses yielded both the magnitude and orientation of the 17O chemical shift (CS) tensor and the electric field gradient (EFG) tensor for each of the two chemically distinct oxygen sites in PHB. For the oxygen site that is not involved in hydrogen bonding, the experimental 17O NMR tensors are: delta(iso)=287+/-2 ppm, delta(11)=470+/-5 ppm, delta(22)=380+/-5 ppm, delta(33)=10+/-5 ppm, C(Q)=8.30+/-0.02 MHz, eta(Q)=0.23+/-0.05, alpha=0+/-5 degrees, beta=90+/-5 degrees, and gamma=30+/-5 degrees. For the oxygen site in the short O...H...O hydrogen bond, the experimental 17O NMR tensors are: delta(iso)=213+/-2 ppm, delta(11)=370+/-5 ppm, delta(22)=190+/-5 ppm, delta(33)=80+/-5 ppm, C(Q)=5.90+/-0.02 MHz, eta(Q)=0.55+/-0.05, alpha=5+/-5 degrees, beta=90+/-5 degrees, and gamma=90+/-5 degrees. Extensive quantum mechanical calculations at both restricted Hartree-Fock and density functional theory levels were performed to investigate the effects of an effectively symmetrical O...H...O hydrogen bond on 17O CS and EFG tensors.