II. Electron-impact dissociative excitation of C<Subscript>2</Subscript>H<Stack><Subscript>2</Subscript><Superscript>+</Superscript></Stack> and C<Subscript>2</Subscript>D<Stack><Subscript>2</Subscript><Superscript>+</Superscript></Stack>

Absolute cross-sections for electron-impact dissociative ionization of C₂ H₂⁺ and C₂ D₂⁺ to CH⁺, C⁺, C₂⁺ , H⁺, CH₂⁺ and C₂D⁺ fragments are determined for electron energies ranging from the corresponding threshold to 2.5 keV. Results obtained in a crossed beams experiment are analyzed to estimate the contribution of dissociative ionization to each fragment formation. The dissociative ionization cross sections are seen to decrease for more than an order of magnitude, from CH⁺ (5.37±0.10) × 10^-17 cm² over C⁺ (4.19± 0.16) × 10^-17 cm², C₂D⁺ (3.94±0.38) × 10^-17 cm², C₂⁺ (3.82±0.15) × 10^-17 cm² and H⁺ (3.37±0.21) × 10^-17 cm² to CH₂⁺ (2.66±0.14) × 10^-18 cm². Kinetic energy release distributions of fragment ions are also determined from the analysis of the product velocity distribution. Cross section values, threshold energies and kinetic energies are compared with the data available from the literature. Conforming to the scheme used in the study of the dissociative excitation of C₂H₂⁺ ( C₂ D₂⁺ )\left( {\rm C}_2 {\rm D}_2^+ \right), the cross-sections are presented in a format suitable for their implementation in plasma simulation codes.     

Electron-impact ionization and dissociation of C<Subscript>2</Subscript>D<Superscript>+</Superscript>

Absolute cross sections for electron-impact single ionization, dissociative excitation and dissociative ionization of the ethynyl radical ion (C₂D⁺)^+) have been measured for electron energies ranging from the corresponding reaction thresholds to 2.5 keV. The animated crossed electron-ion beam experiment is used and results have been obtained for the production of C₂D²⁺, C²⁺, C₂⁺_2^+ , CD⁺, C⁺ and D⁺. The maximum of the cross section for single ionization is found to be (2.01 ± 0.02) × 10^-17 cm², at the incident electron energy of 105 eV. Absolute total cross sections for the various singly charged fragments production are observed to decrease by a factor of almost three, from the largest cross-section measured for C⁺, over C₂⁺_2^+ and CD⁺ down to that of D⁺. The maxima of the cross sections are obtained to be (14.5 ± 0.5) × 10^-17 cm² for C₂⁺_2^+, (12.1 ± 0.1) × 10^-17 cm² for CD⁺, (27.7 ± 0.2) × 10^-17 cm² for C⁺ and (11.1 ± 0.8) × 10^-17 cm² for D⁺. The smallest cross section is measured to be (1.50 ± 0.04) × 10^-18 cm² for the production of the doubly charged ion C²⁺. Individual contributions for dissociative excitation and dissociative ionization are determined for each singly-charged product. The cross sections are presented in closed analytic forms convenient for implementation in plasma simulation codes. Kinetic energy release distributions of dissociation fragments are seen to extend from 0 to 6 eV for the heaviest fragment C₂⁺_2^+, up to 11.0 eV for CD⁺, 14.2 eV for C⁺ and 11.2 eV for D⁺ products.     

D<Subscript>s0</Subscript><Superscript>+</Superscript>(2317) as an iso-triplet four-quark meson

Although assigning D _s0 ⁺(2317) to the I ₃ = 0 component of iso-triplet four-quark mesons is favored by experiments, its neutral and doubly charged partners have not yet been observed. It is discussed why they were not observed in inclusive e ⁺ e ^-→cˉ experiment and that they can be observed in B decays.     

Ultrafast delocalization of hydrogen atoms in allene in intense laser fields

Ultrafast delocalization of hydrogen atoms in allene (CH₂=C=CH₂) induced by intense laser fields was investigated by the Coulomb explosion coincidence momentum imaging method. On the basis of the kinetic energy distributions of the fragment ions produced through the two three-body Coulomb explosion pathways, C₃H₄³⁺ ? H⁺ + CH⁺ + C₂H₂⁺\mathrm{C}_{3}\mathrm{H}_{4}^{3+} \rightarrow \mathrm{H}^{+} + \mathrm{CH}^{+} + \mathrm{C}_{2}\mathrm{H}_{2}^{+} and C₃H₄³⁺ ? H⁺ + C₂H⁺ +CH₂⁺\mathrm{C}_{3}\mathrm{H}_{4}^{3+} \rightarrow \mathrm{H}^{+} + \mathrm{C}_{2}\mathrm{H}^{+} +\mathrm{CH}_{2}^{+}, and the proton maps for both pathways, it was shown that the decomposition proceeds in a stepwise manner as well as in a concerted manner. The time scale of the hydrogen migration within an allene molecule was estimated to be ∼20 fs.     

I. Electron-impact ionization and dissociation of C<Subscript>2</Subscript>H<Stack><Subscript>2</Subscript><Superscript>+</Superscript></Stack> and C<Subscript>2</Subscript>D<Stack><Subscript>2</Subscript><Superscript>+</Superscript></Stack>

Absolute cross-sections for electron-impact ionization and dissociation of C₂H₂⁺ and C₂D₂⁺ have been measured for electron energies ranging from the corresponding thresholds up to 2.5 keV. The animated crossed beams experiment has been used. Light as well as heavy fragment ions that are produced from the ionization and the dissociation of the target have been detected for the first time. The maximum of the cross-section for single ionization is found to be (5.56 ± 0.03)× 10^-17 cm² around 140 eV. Cross-sections for dissociation of C₂ H₂⁺ (C₂D₂⁺) to ionic products are seen to decrease for two orders of magnitude, from C₂D⁺ (12.6 ± 0.3) × 10^-17 cm² over CH⁺(9.55 ± 0.06) × 10^-17 cm², C⁺ (6.66 ± 0.05) × 10^-17 cm², C₂⁺ (5.36 ± 0.27) × 10^-17 cm², H⁺ (4.73 ± 0.29) × 10^-17 cm² and CH₂⁺ (4.56 ± 0.27) × 10^-18 cm² to H₂⁺ (5.68 ± 0.49) × 10^-19 cm². Absolute cross-sections and threshold energies have been compared with the scarce data available in the literature.     

Absolute cross sections and kinetic energy release distributions for electron-impact ionization and dissociation of CD<Superscript>+</Superscript><Subscript>4</Subscript>

Absolute cross sections for electron-impact dissociative excitation and ionization of CD⁺ ₄ leading to formation of ionic products (CD²⁺ ₄, CD⁺ ₃, CD⁺ ₂, CD⁺, C⁺, D⁺ ₃, D⁺ ₂, and D⁺) have been measured. The animated crossed-beams method is applied in the energy range from the reaction threshold up to 2.5 keV. Around 100 eV, the maximum cross sections are found to be (3.8±0.2) ×10^-19 cm²,  cm², (7.1±0.8) ×10^-17 cm², (9.0±0.8) × 10^-17 cm² and (3.7±0.4) ×10^-17 cm² for the heavy carbonaceous ions CD²⁺ ₄, CD⁺ ₃, CD⁺ ₂, CD⁺ and C⁺ respectively. For the light fragments, D⁺ ₃, D⁺ ₂, and D⁺, the cross sections around the maximum are found to be (5.0±0.6) ×10^-19 cm², (1.7± 0.2) ×10^-17 cm² and (10.6±1.0) ×10^-17 cm², respectively. The cross sections are presented in closed analytic forms convenient for implementation in plasma simulation codes. The analysis of ionic product velocity distributions allows determination of the kinetic energy release distributions which are seen to extend from 0 to 9 eV for heavy fragments, and up to 14 eV for light ones. The comparison of present energy thresholds and kinetic energy release with available published data gives information about states contributing to the observed processes. Individual contributions for dissociative excitation and dissociative ionization are determined for each detected product. A complete database including cross sections and energies is compiled for use in fusion application.     

High energy radiation femtochemistry of water molecules: early electron-radical pairs processes

The damages triggered by ionizing radiation on chemical and biological targets depend on the survival probability of radicals produced in clusters of ionization-excitation events. In this paper, we report on femtolysis (FEMTOsecond radioLYSIS) of pure liquid water using an innovative laser produced high-energy, ultra-short electron bunches in the 2.5-15 MeV range and high energy radiation femtochemistry (HERF) measurements. The short-time monitoring of a primary reducing radical, hydrated electron e^-_aq^{-}_{aq}, has been performed in confined ionization spaces (nascent spurs). The calculated yield of hydrated electrons at early time, G(e^-_aq)_ETG({\rm e}^{-}_{aq})_{ET}, is estimated to be 6.5 ± 0.5 (number/100 eV) at t ~ 5 ps after the ultrafast energy deposition. This estimated value is high compare to (i) the available data of previous works that used scavenging techniques; (ii) the predictions of stochastic water radiolysis modelling for which the initial behaviour of hydrated electron is investigated in the framework of a classical diffusion regime of independent pairs. The HERF developments give new insights into the early ubiquitous radical escape probability in nascent aqueous spurs and emphasize the importance of short-lived solvent bridged electron-radical complexes [H₃O^+...{\rm H}_{3}{\rm O}^{+...}  e_aq^-{\rm e}_{aq}^{-} ..OH]_nH2O{\rm OH}]_{n{\rm H}_2{\rm O}} (non-independent pairs). A complete understanding of the G(e^-_aq)_ET{\rm e}^{-}_{aq})_{ET} value needs to account for quantum aspects of 1s-like trapped electron ground state and neoformed prototropic radicals that govern ultra-fast recombination processes within these non-independent pair configurations. Femtolysis data emphasize that within a time-dependent non-diffusion regime, spatio-temporal correlations between hydrated electron and nearest neighbours OH radical or hydrated proton (H₃O⁺{\rm H}_{3}{\rm O}^{+}) would assist ultrafast anisotropic 1D recombination within solvent bridged electron-radical complexes. The emerging HERF domain would provide guidance for understanding of ultrashort-lived sub-structure of tracks and stimulate future semi-quantum simulations on prethermal radical reactions.     

Modeling of Spin Hamiltonian Parameters for Vanadyl-Doped {\bf\hbox{K}_2\hbox{SO}_4{-}\hbox{Na}_2\hbox{SO}_4{-}\hbox{ZnSO}_4} Glass

A full ligand-field energy matrix diagonalization treatment for 3d ¹ ions in tetragonal symmetry is developed on the basis of the two spin?Corbit coupling parameter model, and the contributions of the spin?Corbit coupling of the ligand ions to the optical and electron paramagnetic resonance spectra are included. Spin Hamiltonian parameters of the tetragonal ${\rm V}^{4+}$ center in $\hbox{K}_2\hbox{SO}_4 {-} \hbox{Na}_2\hbox{SO}_4{-}\hbox{ZnSO}_4$ glass are calculated from the complete energy matrix diagonalization and the perturbation theory methods. The results calculated by both methods are not only close to each other but also in good agreement with the experimental values. Furthermore, the compressed defect structure of the ${\rm (VO_6)^{8-}}$ cluster is discussed.     

Updated estimate of the muon magnetic momentusing revised results from <Emphasis Type="Italic">e</Emphasis><Superscript> + </Superscript><Emphasis Type="Italic">e</Emphasis><Superscript>-</Superscript>annihilation

A new evaluation of the hadronic vacuum polarization contribution to the muon magnetic moment is presented. We take into account the reanalysis of the low-energy e ⁺ e ^-annihilation cross section into hadrons by the CMD-2 Collaboration. The agreement between e ⁺ e ^-and spectral functions in the channel is found to be much improved. Nevertheless, significant discrepancies remain in the center-of-mass energy range between 0.85 and , so that we refrain from averaging the two data sets. The values found for the lowest-order hadronic vacuum polarization contributions are where the errors have been separated according to their sources: experimental, missing radiative corrections in e ⁺ e ^-data, and isospin breaking. The corresponding Standard Model predictions for the muon magnetic anomaly read where the errors account for the hadronic, light-by-light (LBL) scattering and electroweak contributions. The deviations from the measurement at BNL are found to be (1.9 ) and (0.7 ) for the e ⁺ e ^-- and -based estimates, respectively, where the second error is from the LBL contribution and the third one from the BNL measurement.Received: 7 September 2003, Published online: 30 October 2003     

Hyperfine quenching of the 4s4p <Superscript>3</Superscript>P<Subscript>0</Subscript> level in Zn-like ions

In this paper, we used the multiconfiguration Dirac-Fock method to compute with high precision the influence of the hyperfine interaction on the [Ar] P₀ level lifetime in Zn-like ions for stable and some quasi-stable isotopes of nonzero nuclear spin between Z=30 and Z=92. The influence of this interaction on the [Ar] P P₀ separation energy is also calculated for the same ions.     

On the elliptic flow for nearly symmetric collisions and nuclear equation of state

We present the results of elliptic flow for the collision of nearly symmetric nuclei (₁₀Ne²⁰+ ₁₃Al²⁷_{10}{\rm Ne}^{20}+\,_{13}{\rm Al}^{27}, ₁₈Ar⁴⁰+ ₂₁Sc⁴⁵_{18}{\rm Ar}^{40}+\,_{21}{\rm Sc}^{45}, ₃₀Zn⁶⁴+ ₂₈Ni⁵⁸_{30}{\rm Zn}^{64}+\,_{28}{\rm Ni}^{58}, ₃₆Kr⁸⁶+ ₄₁Nb⁹³_{36}{\rm Kr}^{86}+\,_{41}{\rm Nb}^{93}) using the quantum molecular dynamics (QMD) model. General features of elliptic flow are investigated with the help of theoretical simulations. The simulations are performed at beam energies between 45 and 105 MeV /nucleon. A significant change can be seen from in-plane to out-of-plane elliptic flow of different fragments with incident energy. A comparison with experimental data is also made. Further, we show that elliptic flow for different fragments follows power-law dependence as given by the function C(A_tot)^tC{(A_{\rm tot})^\tau}.     

Absolute cross-sections and kinetic-energy-release distributions for electron-impact ionization and dissociation of CD<Stack><Subscript>3</Subscript><Superscript>+</Superscript></Stack>

Absolute cross-sections have been measured for electron-impact dissociative excitation and ionization of CD₂⁺ leading to formation of CD₂²⁺, CD⁺, C⁺, D₂⁺ and D⁺. The animated crossed-beams method is applied in the energy range from the reaction threshold up to 2.5 keV. The maximum total cross-sections are found to be (1.2±0.1)×10^-17 cm², (6.1±0.7)×10^-17 cm², (6.4±0.7)×10^-17 cm², (26.3±3.8)×10^-19 cm² and (14.9±1.4)×10^-17 cm² for CD₂²⁺, CD⁺, C⁺, D₂⁺ and D⁺ respectively. Individual contributions for dissociative excitation and dissociative ionization are determined for each singly-charged product, which are of significant interest in fusion plasma edge modelling and diagnostics. Conforming to the scheme recently applied in the CD₄⁺ and in the CD₃⁺ articles, the cross-sections are presented in closed analytic forms convenient for implementation in plasma simulation codes. Kinetic-energy-release distributions are determined for each ionic fragment at selected electron energies.     

Analysis of the <Emphasis Type="Italic">Y</Emphasis>(4140) and related molecular states with QCD sum rules

In this article, we assume that there exist scalar D^*[`(D)]<sup>*</sup>{D}^{\ast}{\bar {D}}^{\ast}, D<sub>s</sub><sup>*</sup>[`(D)]_s^*{D}_{s}^{\ast}{\bar{D}}_{s}^{\ast}, B^*[`(B)]<sup>*</sup>{B}^{\ast}{\bar {B}}^{\ast} and B<sub>s</sub><sup>*</sup>[`(B)]_s^*{B}_{s}^{\ast}{\bar{B}}_{s}^{\ast} molecular states, and study their masses using the QCD sum rules. The numerical results indicate that the masses are about (250–500) MeV above the corresponding D ^*–[`(D)]<sup>*</sup>{\bar{D}}^{\ast}, D <sub>s</sub> <sup>*</sup>–[`(D)]_s^*{\bar {D}}_{s}^{\ast}, B ^*–[`(B)]<sup>*</sup>{\bar{B}}^{\ast} and B <sub>s</sub> <sup>*</sup>–[`(B)]_s^*{\bar {B}}_{s}^{\ast} thresholds, the Y(4140) is unlikely a scalar D_s^*[`(D)]<sub>s</sub><sup>*</sup>{D}_{s}^{\ast}{\bar{D}}_{s}^{\ast} molecular state. The scalar D<sup>*</sup>[`(D)]^*D^{\ast}{\bar{D}}^{\ast}, D_s^*[`(D)]<sub>s</sub><sup>*</sup>D_{s}^{\ast}{\bar{D}}_{s}^{\ast}, B<sup>*</sup>[`(B)]^*B^{\ast}{\bar{B}}^{\ast} and B_s^*[`(B)]<sub>s</sub><sup>*</sup>B_{s}^{\ast}{\bar{B}}_{s}^{\ast} molecular states maybe not exist, while the scalar D￠<sup>*</sup>[`(D)]^￠*{D'}^{\ast}{\bar{D}}^{\prime\ast}, D_s^￠*[`(D)]<sub>s</sub><sup>￠*</sup>{D}_{s}^{\prime\ast}{\bar{D}}_{s}^{\prime\ast}, B<sup>￠*</sup>[`(B)]^￠*{B}^{\prime\ast}{\bar{B}}^{\prime\ast} and B_s^￠*[`(B)]_s^￠*{B}_{s}^{\prime\ast}{\bar{B}}_{s}^{\prime\ast} molecular states maybe exist.     

H<Superscript>+</Superscript> and He<Superscript>2+</Superscript> impact charge transfer cross sections of magnesium

H⁺ impact single and He²⁺ impact single and double electron capture cross sections of magnesium atoms have been calculated in the modified binary encounter approximation (BEA). The accurate expressions of ion impact s_DE\sigma _{\Delta {E}} (cross section for energy transfer DE\Delta E) and Hartree-Fock momentum distributions of the target electrons have been used throughout the calculations. On the basis of the present work it is concluded that inner shell captures by H⁺ and He²⁺ ions incident on magnesium atoms contribute partly to single electron capture and partly to transfer ionization cross sections. The calculated He²⁺ impact double electron capture cross sections of magnesium are in reasonably good agreement with the experimental observations. This indicates the success of the present theoretical approach in study of charge transfer cross sections of atoms as indirect mechanisms do not interfere with double electron capture processes in this case.     

Structures of distorted phases and critical and noncritical atomic displacements of elpasolite Rb<Subscript>2</Subscript>KInF<Subscript>6</Subscript> during phase transitions

The structures of all three phases of the Rb₂KInF₆ crystal have been determined from the experimental X-ray diffraction data for the powder sample. The refinement of the profile and structural parameters has been carried out by the technique implemented in the DDM program, which minimizes the differences between the derivatives of the calculated and measured X-ray intensities over the entire profile of the X-ray diffraction pattern. The results obtained have been discussed using the group-theoretical analysis of the complete order-parameter condensate, which takes into account the critical and noncritical atomic displacements and permits the interpretation of the experimental data obtained previously. It has been reliably established that the sequence of changes in the symmetry during phase transitions in Rb₂KInF₆ can be represented as $ Fm\bar 3m\xrightarrow[{0,0,\phi }]{{11 - 9\left( {\Gamma _4^ + } \right)}}{{I114} \mathord{\left/ {\vphantom {{I114} {m\xrightarrow[{\left( {\psi ,\phi ,\phi } \right)}]{{11 - 9\left( {\Gamma _4^ + } \right) \oplus 10 - 3\left( {X_3^ + } \right)}}{{P12_1 } \mathord{\left/ {\vphantom {{P12_1 } {n1}}} \right. \kern-\nulldelimiterspace} {n1}}}}} \right. \kern-\nulldelimiterspace} {m\xrightarrow[{\left( {\psi ,\phi ,\phi } \right)}]{{11 - 9\left( {\Gamma _4^ + } \right) \oplus 10 - 3\left( {X_3^ + } \right)}}{{P12_1 } \mathord{\left/ {\vphantom {{P12_1 } {n1}}} \right. \kern-\nulldelimiterspace} {n1}}}} $ Fm\bar 3m\xrightarrow[{0,0,\phi }]{{11 - 9\left( {\Gamma _4^ + } \right)}}{{I114} \mathord{\left/ {\vphantom {{I114} {m\xrightarrow[{\left( {\psi ,\phi ,\phi } \right)}]{{11 - 9\left( {\Gamma _4^ + } \right) \oplus 10 - 3\left( {X_3^ + } \right)}}{{P12_1 } \mathord{\left/ {\vphantom {{P12_1 } {n1}}} \right. \kern-\nulldelimiterspace} {n1}}}}} \right. \kern-\nulldelimiterspace} {m\xrightarrow[{\left( {\psi ,\phi ,\phi } \right)}]{{11 - 9\left( {\Gamma _4^ + } \right) \oplus 10 - 3\left( {X_3^ + } \right)}}{{P12_1 } \mathord{\left/ {\vphantom {{P12_1 } {n1}}} \right. \kern-\nulldelimiterspace} {n1}}}} .     

Dielectric relaxation and ionic conductivity studies of Ag<Subscript>2</Subscript>ZnP<Subscript>2</Subscript>O<Subscript>7</Subscript>

The complex impedance of the Ag₂ZnP₂O₇ compound has been investigated in the temperature range 419–557 K and in the frequency range 200 Hz–5 MHz. The Z′ and Z′ versus frequency plots are well fitted to an equivalent circuit model. Dielectric data were analyzed using complex electrical modulus M* for the sample at various temperatures. The modulus plot can be characterized by full width at half-height or in terms of a non-exponential decay function f( \textt ) = exp( - \textt/t )^b \phi \left( {\text{t}} \right) = \exp {\left( { - {\text{t}}/\tau } \right)^\beta } . The frequency dependence of the conductivity is interpreted in terms of Jonscher’s law: s( w) = s_\textdc + \textAwⁿ \sigma \left( \omega \right) = {\sigma_{\text{dc}}} + {\text{A}}{\omega^n} . The conductivity σ _dc follows the Arrhenius relation. The near value of activation energies obtained from the analysis of M″, conductivity data, and equivalent circuit confirms that the transport is through ion hopping mechanism dominated by the motion of the Ag⁺ ions in the structure of the investigated material.     

Absolute cross-sections and kinetic-energy-release distributions for electron-impact ionization and dissociation of CD<Stack><Subscript>2</Subscript><Superscript>+</Superscript></Stack>

Absolute cross-sections have been measured for electron-impact dissociativeexcitation and ionization of CD ₂ ⁺ leading toformation of CD ₂ ²⁺ , CD⁺, C⁺,D ₂ ⁺ and D⁺. The animated crossed-beams methodis applied in the energy range from the reaction threshold up to 2.5 keV.The maximum total cross-sections are found to be (1.2±0.1)×10^-17 cm², (6.1±0.7)×10^-17 cm², (6.4±0.7)×10^-17 cm², (26.3±3.8)×10^-19 cm² and (14.9±1.4)×10^-17 cm² forCD ₂ ²⁺ , CD⁺, C⁺,D ₂ ⁺ and D⁺ respectively. Individualcontributions for dissociative excitation and dissociative ionization aredetermined for each singly-charged product, which are of significantinterest in fusion plasma edge modelling and diagnostics. Conforming to thescheme recently applied in the CD ₄ ⁺ and in theCD ₃ ⁺ articles, the cross-sections are presented inclosed analytic forms convenient for implementation in plasma simulationcodes. Kinetic-energy-release distributions are determined for each ionicfragment at selected electron energies.     

Lowest- Q2 measurement of the γp → Δ reaction: Probing the pionic contribution

To determine nonspherical angular-momentum amplitudes in hadrons at long ranges (low Q²), data were taken for the p(ˉe, e'p)π⁰ reaction in the Δ region at Q ² = 0.060 (GeV/c)² utilizing the magnetic spectrometers of the A1 Collaboration at MAMI. The results for the dominant transition magnetic dipole amplitude and the quadrupole to dipole ratios at W = 1232 MeV are , Re( )%, and Re( )%. These disagree with predictions of constituent quark models but are in reasonable agreement with lattice calculations with nonlinear (chiral) pion mass extrapolations, with chiral effective field theory, and with dynamical models with pion cloud effects. These results confirm the dominance, and general Q² variation, of the pionic contribution at large distances.     

Charge-transfer reactions in clusters excited with synchrotron radiation

Charge-transfer reactions are observed in a photoluminescence study of NF₃\rm NF_3-doped free krypton clusters. They show up in emissions from Kr⁺F^-\rm Kr^{+}F^{-}free excimers ejected from the clusters, and from excited Kr₂⁺F^-\rm Kr_2^{+}F^{-}and Kr₂⁺(NF₃)_m^-{\rm Kr}_2^{+}({\rm NF}_3)_m^{-} (m 3(m\geq 1) solvated in the clusters. The results show that reaction dynamics in clusters differs considerably from that in the gas and solid phases.     

Spin-orbit coupling in the ground and low-lying excited states of HF<Superscript>+</Superscript> and HF<Superscript>-</Superscript>

Electronic structure and spectroscopic properties B _e, ω_e, ω_e x _e, α_e, T _e of ground state and the low-lying excited states of HF⁺ and HF^- molecular ions were investigated within scalar relativistic multireference configuration interaction with single and double excitations framework using the GAMESS-US program package. All potential energy curves (PECs) were calculated using the relativistic complete active space self-consistent field/spin-orbit multi-configuration quasi-degenerate perturbation theory (CASSCF/SO-MCQDPT). The curves are all fitted to the analytical potential energy function (APEF), from which accurate spectroscopic constants are derived. The spin-orbit splitting was also been studied, the split value of X²P^{2}{\rm \Pi} state of HF⁺ is determined to be 288.38 cm^-1. The calculated properties are in good agreement with the available experimental value. Spectroscopic constants of the ground states of HF^- that have never been observed in experiment are obtained. These curves provide an interpretation of the known experimental observations on this system and suggest a number of further experiments which possible provide a critical test of this data.