The analytical potential energy function of flue gas SO2（X1A1）

The equilibrium structure of flue gas SO2 is optimized using the density functional theory （DFT）/B3P86 method and CC-PV5Z basis. The result shows that it has a bent （C2v, X1A1） ground state structure with an angle of 119.1184°. The vibronic frequencies and the force constants are also calculated. Based on the principles of atomic and molecular reaction statics （AMIIS）, the possible electronic states and reasonable dissociation limits for the ground state of SO2 molecule are determined. The potential functions of SO and 02 are fitted by the modified Murrell-Sorbie＋c6 （M-S＋c6） potential function and the fitted parameters, the force constants and the spectroscopic constants are obtained, which are all close to the experimental values. The analytic potential energy function of the SO2 （X1A1） molecule is derived using the many-body expansion theory. The contour liues are constructed, which show the static properties of SO2 （XIA1）, such as the equilibrium structure, the lowest energies, the most possible reaction channel, etc.     

Branching Ratios of α Decay for Nuclei near Deformed Shell Closures

The generalized liquid drop model （GLDM） is extended to the region around deformed shell closure ^270Hs by taking into account the excitation energy EI＋ of the residual daughter nucleus and the centrifugal potential energy Vcen（r）. The branching ratios of a decays from the ground state of a parent nucleus to the ground state 0^＋ of its deformed daughter nucleus and to the first excited state 2^＋ are calculated in the framework of the GLDM. The results support the proposal that a measurement of a spectroscopy is a feasible method to extract information on nuclear deformation of superheavy nuclei around the deformed nucleus ^270Hs.     

Quasi Random Phase Approximation Predictions on Two-Neutrino Double Beta Decay Half-Lives to the First 2＋ State

Two-neutrino double beta decay （2vββ） half-lives to the first excited state are calculated in the framework of quasi random phase approximation. The quadrupole transition probabilities and the 2vββ decay amplitudes to the final ground states are reproduced by using adjustable parameters. The obtained half-lives are compared with the corresponding experimental data.     

Spin polarization effect for molecule Ta2

Density functional theory （DFT） （B3p86） has been used to optimize the structure of the molecule Ta2. The result shows that the ground state of molecule Ta2 is a 7-multiple state and its electronic configuration is ^7∑u^＋, which shows the spin polarization effect for molecule Ta2 of transition metal elements for the first time. Meanwhile, spin pollution has not been found because the wavefunction of the ground state does not mix with those of higher states. So, the fact that the ground state of molecule Ta2 is a 7-multiple state indicates a spin polarization effect of molecule Ta2 of the transition metal elements, i.e. there exist 6 parallel spin electrons and the non-conjugated electrons are greatest in number. These electrons occupy different space orbitals so that the energy of molecule Ta2 is minimized. It can be concluded that the effect of parallel spin of the molecule Ta2 is larger than the effect of the conjugated molecule, which is obviously related to the effect of d-electron delocalization. In addition, the Murrell-Sorbie potential functions with parameters for the ground state ^7∑u^＋ and other states of the molecule Ta2 are derived. The dissociation energy De, equilibrium bond length Re and vibration frequency we for the ground state of molecule Ta2 are 4.5513eV, 0.2433nm and 173.06cm^-1, respectively. Its force constants f2, f3 and f4 are 1.5965×10^2aJ.nm^-2, -6.4722×10^3aJ·nm^-3 and 29.4851×10^4aJ·nm^-4, respectively. Other spectroscopic data we xe, Be and αe for the ground state of Ta2 are 0.2078cm^-1, 0.0315 cm^-1 and 0.7858×10^-4 cm^-1, respectively.     

Triply heavy baryons in the constituent quark model

The constituent quark model is used to compute the ground and excited state masses of QQQ baryons containing either c or b quarks.The quark model parameters previously used to describe the properties of charmonium and bottomonium states were used in this analysis.The non-relativistic three-body bound state problem is solved by means of the Gaussian expansion method which provides sufficient accuracy and simplifies the subsequent evaluation of the matrix elements.Several low-lying states with quantum numbers J^P=1/2^±,3/2^±,5/2^±and 7/2^+are reported.We compare the results with those obtained by the other theoretical formalisms.There is a general agreement for the mass of the ground state in each sector of triply heavy baryons.However,the situation is more puzzling for the excited states,and appropriate comments about the most relevant features of our comparison are given.     

Theoretical study of the structure and analytic potential energy function for the ground state of the PO2 molecule

In this paper, the energy, equilibrium geometry, and harmonic frequency of the ground electronic state of PO2 are computed using the B3LYP, B3P86, CCSD（T）, and QCISD（T） methods in conjunction with the 6-311＋＋G（3df, 3pd） and cc-pVTZ basis sets. A comparison between the computational results and the experimental values indicates that the B3P86/6-311＋＋G（3df, 3pd） method can give better energy calculation results for the PO2 molecule. It is shown that the ground state of the PO2 molecule has C2v symmetry and its ground electronic state is X2A1. The equilibrium parameters of the structure are Rp-o = 0.1465 am, ZOPO = 134.96°, and the dissociation energy is Ed = 19.218 eV. The bent vibrational frequency Ul = 386 cm-1, symmetric stretching frequency v2 = 1095 cm-1, and asymmetric stretching frequency ua = 1333 em-1 are obtained. On the basis of atomic and molecular reaction statics, a reasonable dissociation limit for the ground state of the PO2 molecule is determined. Then the analytic potential energy function of the PO2 molecule is derived using many-body expansion theory. The potential curves correctly reproduce the configurations and the dissociation energy for the PO2 molecule.     

Computational Studies on the Ground State Tautomer,Hydrogen Conformations and Vibrational Spectroscopic Analysis of Antitumor Agents:3-Deazauracil and 6-Azauracil

The ground state hydrogen conformations and vibrational analysis of 3-deazauracil (3DAU) and 6-azauracil (6AU) tautomers (4-enol and 2,4-diol forms) have been calculated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with 6-311++G(d,p) basis set level. The calculations have shown that the most probably preferential tautomer of 3DAU and 6AU are the 4-enol form, which gives best fit to the corresponding experimental data. The ground state conformer of the 2,4-diol form has two O-H bonds which are oriented externally and internally (to the N-H bond). The vibrational analyses of the ground state conformer of each tautomeric form of 3DAU and 6AU were done and their optimized geometry parameters (bond lengths and bond angles) were given. Furthermore, from the correlations values it was concluded that the B3LYP method is superior to the HF method for both the vibrational frequencies and the geometric parameters.     

Spin polarization effect for Cr2 molecule

Density functional theory （DFT） （B3P86） of Gaussian 03 has been used to optimize the structure of the Cr2 molecule, a transition metal element molecule. The result shows that the ground state for the Cr2 molecule is a 13- multiple state, indicating that there exists a spin polarization effect in the Cr2 molecule. Meanwhile, we have not found any spin pollution because the wave function of the ground state does not mingle with wave functions of higher-energy states. So the ground state for Cr2 molecule being a 13-multiple state is indicative of spin polarization effect of the Cr2 molecule among transition metal elements, that is, there are 12 parallel spin electrons in the Cr2 molecule. The number of non-conjugated electrons is greatest. These electrons occupy different spatial orbitals so that the energy of the Cr2 molecule is minimized. It can be concluded that the effect of parallel spin in the Cr2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell Sorbie potential functions with the parameters for the ground state and other states of the Cr2 molecule are derived. The dissociation energy De for the ground state of the Cr2 molecule is 0.1034eV, equilibrium bond length Re is 0.3396 nm, and vibration frequency we is 73.81cm^-1. Its force constants f2, f3 and f4 are 0.0835, -0.2831 and 0.3535 aJ. nm^-4 respectively. The other spectroscopic data for the ground state of the Cr2 molecule ωeχe, Be and αe are 1.2105, 0.0562 and 7.2938 x 10^-4cm^-1 respectively.     

Spin polarization effect of Ni2 molecule

The density functional theory （DFT） method （b3p86） of Gaussian 03 is used to optimize the structure of the Ni2 molecule. The result shows that the ground state for the Ni2 molecule is a 5-multiple state, symbolizing a spin polarization effect existing in the Ni2 molecule, a transition metal molecule, but no spin pollution is found because the wavefunction of the ground state does not mingle with wavefunctions of higher-energy states. So the ground state for Ni2 molecule, which is a 5-multiple state, is indicative of spin polarization effect of the Ni2 molecule, that is, there exist 4 parallel spin electrons in Ni2 molecule. The number of non-conjugated electrons is greatest. These electrons occupy different spatial orbitals so that the energy of the Ni2 molecule is minimized. It can be concluded that the effect of parallel spin in the Ni2 molecule is larger than that of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell-Sorbie potential functions with the parameters of the ground state and other states of the Ni2 molecule are derived. The dissociation energy De for the ground state of the Ni2 molecule is 1.835 eV, equilibrium bond length Re is 0.2243 nm, vibration frequency we is 262.35 cm^-1. Its force constants f2, f3 and f4 are 1.1901 aJ.nm^-2, -5.8723 aJ.nm^-3, and 21.2505 aJ.nm^-4 respectively. The other spectroscopic data for the ground state of the Ni2 molecule ωeχe, Be and αe are 1.6315cm 2, 0.1141 cm^-1, and 8.0145× 10^-4 cm^-1 respectively.     

Growth and characterization of InAs quantum dots with low-density and long emission wavelength

The growth parameters affecting the deposition of self-assembled InAs quantum dots （QDs） on GaAs substrate by low-pressure metal-organic chemical vapor deposition （MOCVD） are reported. The low-density InAs QDs （- 5 × 10^8cm^-2） are achieved using high growth temperature and low InAs coverage. Photoluminescence （PL） measurements show the good optical quality of low-density QDs. At room temperature, the ground state peak wavelength of PL spectrum and full-width at half-maximum （FWHM） are 1361 nm and 23 meV （35 nm）, respectively, which are obtained as the GaAs capping layer grown using triethylgallium （TEG） and tertiallybutylarsine （TBA）. The PL spectra exhibit three emission peaks at 1361, 1280, and 1204 nm, which correspond to the ground state, the first excited state, and the second excited state of the ODs, respectively.     

Spin polarization effect for Os2 molecule

Density functional Theory （DFT） （B3p86） of Gaussian03 has been used to optimize the structure of Os2 molecule. The result shows that the ground state for Os2 molecule is 9-multiple state and its electronic configuration is ^9∑^＋g, which shows spin polarization effect of Os2 molecule of transition metal elements for the first time. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions with higher energy states. So, the fact that the ground state for Os2 molecule is a 9-multiple state is indicative of spin polarization effect of Os2 molecule of transition metal elements. That is, there exist 8 parallel spin electrons. The non-conjugated electron is greatest in number. These electrons occupy different spacious tracks, so that the energy of Os2 molecule is minimized. It can be concluded that the effect of parallel spin of Os2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell-Sorbie potential functions with the parameters for the ground state ^9∑^＋g and other states of Os2 molecule are derived. Dissociation energy De for the ground state of Os2 molecule is 3.3971eV, equilibrium bond length Re is 0.2403nm, vibration frequency ωe is 235.32cm^-1. Its force constants f2, f3, and f4 are 3.1032×10^2aJ·nm^-2, -14.3425×10^3aJ·nm^-3 and 50.5792×10^4aJ·nm^-4 respectively. The other spectroscopic data for the ground state of Os2 molecule ωexe, Be and ae are 0.4277cm^- 1, 0.0307cm^- 1 and 0.6491 × 10^-4cm^-1 respectively.     

Growth and characterization of InAs quantum dots with low-density and long emission wavelength

The growth parameters affecting the deposition of self-assembled InAs quantum dots(QDs)on GaAs sub- strate by low-pressure metal-organic chemical vapor deposition(MOCVD)are reported,The low-density InAs QDs(～5×10~8 cm~(-2))are achieved using high growth temperature and low InAs coverage.Photolu- minescence(PL)measurements show the good optical quality of low-density QDs.At room temperature, the ground state peak wavelength of PL spectrum and full-width at half-maximum(FWHM)are 1361 nm and 23 meV(35 nm).respectively,which are obtained as the GaAs capping layer grown using triethylgal- lium(TEG)and tertiallybutylarsine(TBA).The PL spectra exhibit three emission peaks at 1361,1280, and 1204 nm,which correspond to the ground state,the first excited state,and the second excited state of the QDs,respectively.     

Effect of Laser Cooling on Frequency Standard of Single Ca^＋ Ion Trapped in a Radio-Frequency Paul Trap

The source of systematic frequency shift of single-ion optical frequency standard of^40 Ca^＋ ion trapped in endcap trap and laser-cooled to a few of mK is analysed and calculated. Second-order Doppler shift, Stark shift due to micromotion and thermal motion, blackbody Stark shift and ac Stark shift are calculated for the ground state and excited 3d ^2D5/2 state. The Hertz-level measurement of the optical clock frequency in a single ^40Ca^＋ ion can be performed.     

Description of ^178Hf^m2 in the Constrained Relativistic Mean Field Theory

Properties of the ground state of ^178Hf and the isomeric state ^178Hf^m2 are studied within the adiabatic and diabatie constrained relativistic mean field （RMF） approaches. The RMF calculations reproduce well the binding energy and the deformation for the ground state of ^178Hf. Using the ground state single-particle eigenvalues obtained in the present eaiculation, the lowest excitation configuration with K^π = 16^＋ is found to be v（7/2^-[514]）^-1（9/2^＋ [624]）^1 π（7/2^＋ [404]）^-1 （9/2^-[514]）^1. Its excitation energy caiculated by the RMF theory with time-odd fields taken into account is equal to 2.801 MeV, i.e., close to the ^178Hf^m2 experimentai excitation energy 2.446 MeV. The self-consistent procedure accounting for the time-odd component of the meson fields is the most important aspect of the present calculation.     

Spin polarization effect for Mn2 molecule

The density functional theory method （DFT） （b3p86） of Gaussian 03 has been used to optimize the structure of the Mn2 molecule. The result shows that the ground state of the Mn2 molecule is an 11-multiple state, indicating a spin polarization effect in the Mn2 molecule, a transition metal element molecule. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions of higher-energy states. So the ground state for Mn2 molecule being of an 11-multiple state is the indicative of spin polarization effect of the Mn2 molecule among those in the transition metal elements： that is, there are 10 parallel spin electrons in a Mn2 molecule. The number of non-conjugated electrons is the greatest. These electrons occupy different spacious orbitals so that the energy of the Mn2 molecule is minimized. It can be concluded that the effect of parallel spin in the Mn2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell-Sorbie potential functions with the parameters for the ground state and other states of the Mn2 molecule are derived. The dissociation energy De for the ground state of the Mn2 molecule is 1.4477 eV, equilibrium bond length Re is 0.2506 nm, vibration frequency ωe is 211.51 cm^-1. Its force constants f2, f3, and f4 are 0.7240 aJ·nm-2, -3.35574 aJ·nm^-3, 11.4813 aJ·nm^-4 respectively. The other spectroscopic data for the ground state of the Mn2 molecule ωeχe, Be, αe are 1.5301 cm^-1, 0.0978 cm^-1, 7.7825×10^-4 cm^-1 respectively.     

Theoretical Study on the Spectroscopic Parameters and Transition Properties of MgH Radical Including Spin-orbit Coupling

An accurate theoretical study on the MgH radical is reported by adopting the high-level relativistic MRCI+Q method with a quintuple-zeta quality basis set.The reliable potential energy curves of the five AS states of MgH are derived.Then the associated spectroscopic parameters are determined and found to be in good accordance with the available experimental results.The permanent dipole moments(PDMs) and the spin-orbit(SO) matrix elements of A-S states are computed.The results show that the abrupt changes of PDMs and SO matrix elements are attributed to the variations of electronic configurations at the avoided crossing point.The SOC effect leads to the five AS states split into ten Ω states and results in the double potential well of(2)1/2 state.Finally,the transition properties from the(2)1/2,(1)3/2 and(3)1/2 states to the ground state X~2 Σ+1/2 transitions are obtained,including the transition dipole moments,Franck-Condon factors and radiative lifetimes.     

The analytical potential energy function of flue gas SO₂（X¹A₁）

The equilibrium structure of flue gas SO 2 is optimized using the density functional theory (DFT)/ B3P86 method and CC-PV5Z basis. The result shows that it has a bent (C2V ,X1A1) ground state structure with an angle of 119.1184 . The vibronic frequencies and the force constants are also calculated. Based on the principles of atomic and molecular reaction statics (AMRS), the possible electronic states and reasonable dissociation limits for the ground state of SO2 molecule are determined. The potential functions of SO and O2 are fitted by the modified Murrell–Sorbie+c6 (M-S+c6) potential function and the fitted parameters, the force constants and the spectroscopic constants are obtained, which are all close to the experimental values. The analytic potential energy function of the SO2 (X1A1) molecule is derived using the many-body expansion theory. The contour lines are constructed, which show the static properties of SO2 (X1A1), such as the equilibrium structure, the lowest energies, the most possible reaction channel, etc.     

Effects of Pairing Correlations on Formation of Proton Halo in 9C

Properties for the ground state of 9 C are studied in the relativistic continuum Hartree-Bogoliubov theory with the NLSH, NLLN and TM2 effective interactions. Pairing correlations are taken into account by a density-dependent δ-force with the pairing strength for protons determined by fitting either to the experimental binding energy or to the odd-even mass difference from the five-point formula. The effects of pairing correlations on the formation of proton halo in the ground state of 9C are examined. The halo structure is shown to be formed by the partially occupied valence proton levels p3/2 and p1/2.     

Calculation of the elastic scattering properties for cold and ultracold 39K atoms in a triplet state

The elastic scattering properties for collisions between cold and ultracold 39K atoms in a triplet state are investigated. Based on the recent theoretical and experimental results, the improved hybrid potential is presented for a triplet α3∑u^＋ ground state of K2. Our calculated value of the s-wave scattering length a by using the Numerov method for the triplet state is 79.578α0 and found to be in good agreement with the previous ones. The numbers of bound states are supported by the molecular potential. Pronounced shape resonances appear for the l = 3 partial waves for the α3∑u^＋ state. Furthermore, the s-wave scattering cross section, the total cross section and energy positions of shape resonances for the α3∑u^＋ state are calculated.