The Analytical Potential Energy Function of NH Radical Molecule in External Electric Field

The geometric structures of an Nit radical in different external electric fields are optimized by using the density functional B3P86/cc-PVSZ method, and the bond lengths, dipole moments, vibration frequencies and IR spectrum are obtained. The potential energy curves are gained by the CCSD （T） method with the same basis set. These results indicate that the physical property parameters and potential energy curves may change with the external electric field, especially in the reverse direction electric field. The potential energy function of zero field is fitted by the Morse potential, and the fitting parameters are in good accordance with the experimental data. The potential energy functions of different external electric fields are fitted adopting the constructed potential model. The fitted critical dissociation electric parameters are shown to be consistent with the numerical calculation, and the relative errors are only 0.27% and 6.61%, hence the constructed model is reliable and accurate. The present results provide an important reference for further study of the molecular spectrum, dynamics and molecular cooling with Stark effect.

Analytical Potential Energy Function,Spectroscopic Constants and Vibrational Levels for A^1E_u^+ State of Dimer ~7Li_2

The symmetry-adapted-duster configuration-interaction method is used to investigate the spectroscopicproperties of ~7Li_2(A^1∑_u^+) over the internuclear distance ranging from 2.4ao to 37ao.The complete potential energycurves are calculated at numbers of basis sets.All the ab initio calculated points are fitted to the analytic MurrellSorbie function and then employed to compute the spectroscopic constants.By comparison,the spectroscopic constantsreproduced by the potential attained at D95(3df,3pd) are found to be very close to the experiments,a^d the values (T_e,D_e,R_e,ω_e,ω_eχ_e,α_e and B_e) are of 1.732 93 eV,1.161 36 eV,0.313 27 nm,251.95 cm^(-1),1.623 cm^(-1),0.005 35 cm^(-1),and0.490 cm^(-1),respectively.With the potential obtained at D95(3df,3pd),the totally 75 vibrational states are found whenJ=0.The vibrational levels,the classical turning points and the inertial rotation constants of the first 68 vibrationalstates are calculated for the first time and compared with the available measurements.Good agreement is obtained.The centrifugal distortion constants of the first 32 vibrational states are also reported for the first time.The reasonabledissociation limit for ~7Li_2(A^1∑_u^+) is deduced using the calculated results at present.

Accurate ab initio-based analytical potential energy function for S_2(~1△_g) via extrapolation to the complete basis set limit

The potential energy curves（PECs） of the first electronic excited state of S2（a^1△g） are calculated employing a multi-reference configuration interaction method with the Davidson correction in combination with a series of correlationconsistent basis sets from Dunning： aug-cc-p VX Z（X = T, Q, 5, 6）. In order to obtain PECs with high accuracy, PECs calculated with aug-cc-p V（Q, 5）Z basis sets are extrapolated to the complete basis set limit. The resulting PECs are then fitted to the analytical potential energy function（APEF） using the extended Hartree–Fock approximate correlation energy method. By utilizing the fitted APEF, accurate and reliable spectroscopic parameters are obtained, which are consistent with both experimental and theoretical results. By solving the Schr o¨dinger equation numerically with the APEFs obtained at the AV6 Z and the extrapolated AV（Q, 5）Z level of theory, we calculate the complete set of vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants.

The molecular structure and analytical potential energy function of HCO （X^2A＇）

In this paper the equilibrium structure of HCO has been optimized by using density functional theory （DFT）/ B3P86 method and CC-PVTZ basis. It has a bent （Cs, X^2A＇） ground state structure with an angle of 124.4095 °. The vibronic frequencies and force constants have also been calculated. Based on the principles of atomic and molecular reaction statics, the possible electronic states and reasonable dissociation limits for the ground state of HCO molecule have been determined. The analytic potential energy function of HCO （X^2A＇） molecule has been derived by using the many-body expansion theory. The contour lines are constructed, which show the static properties of HCO （X^2A＇）, such as the equilibrium structure, the lowest energies, etc. The potential energy surface of HCO （X^2A＇） is reasonable and very satisfactory.

Potential energy curves and analytical potential energy functions of the metastable states of B2^＋＋

The multi-reference configuration interaction method and aug-cc-pvqz （AVQZ） have been used to calculate potential energy curves （PECs） of the singlet and triplet states of the riu and rig symmetry of B2＋＋. All of the four states （^l∏u, ^1∏g, ^3∏u and ^3∏g） are found to be metastable states, though the potential well of ^3∏u symmetry is very shallow. Based on the PECs, the analytical potential energy functions （APEFs） of these states have been fitted using the least square fitting method and two models of function. The spectroscopic parameters of each state are also calculated, and are compared with other investigations in the literature. The credibility and veracity of the two functions are evaluated. Some ideas to improve the fitting accuracy are presented. Also the vibrational levels for each state are predicted by solving the SchrSdinger equation of nuclear motion.

The structure and the analytical potential energy function of NH_2(X^2B_1)

This paper reports that the equilibrium structure of NH2 has been optimized at the QCISD/6-311＋＋G （3df, 3pd） level. The ground-state NH2 has a bent （C2v, X^2B1） structure with an angle of 103.0582°. The geometrical structure is in good agreement with the other calculational and experimental results. The harmonic frequencies and the force constants have also been calculated. Based on the group theory and the principle of microscopic reversibility, the dissociation limits of NH2（C2v, X^2B1） have been derived. The potential energy surface of NH2（X^2B1） is reasonable. The contour lines are constructed, the structure and energy of NH2 reappear on the potential energy surface.

The analytical potential energy function of flue gas SO_2(X^1A_1)

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.

THE INTEGRAL AS A FUNCTION OF THE UPPER LIMIT AND AN ANALYTICAL SOLUTION TO PLANE STRAIN DRAWING AND EXTRUSION

A kinematically admissible velocity field which is different from Avitzur's is established in Cartesian Coordinates. An upper-bound analytical solution to strip drawing andextrusion is obtained by using the integral as a function of the upper limit in this paper.

ESSENTIAL NORMS OF PRODUCTS OF WEIGHTED COMPOSITION OPERATORS AND DIFFERENTIATION OPERATORS BETWEEN BANACH SPACES OF ANALYTIC FUNCTIONS

We obtain several estimates of the essential norms of the products of differen- tiation operators and weighted composition operators between weighted Banach spaces of analytic functions with general weights. As applications, we also give estimates of the es- sential norms of weighted composition operators between weighted Banach space of analytic functions and Bloch-type spaces.

A UNIFIED CLASS OF ANALYTIC FUNCTIONS WITH FIXED ARGUMENT OF COEFFICIENTS

In this paper we introduce new classes of analytic functions with fixed argument of coefficients defined by subordination. Coefficient estimates, distortion theorems, integral means inequalities, and the radii of convexity and starlikeness are investigated. Convolution properties are also pointed out.

CERTAIN SUFFICIENT CONDITIONS FOR STARLIKENESS AND CONVEXITY OF MEROMORPHICALLY MULTIVALENT FUNCTIONS

In this paper we derive certain sufficient conditions for starlikeness and convexity of order α of meromorphically multivalent functions in the punctured unit disk.

INITIAL COEFFICIENT ESTIMATES FOR SOME SUBCLASSES OF M-FOLD SYMMETRIC BI-UNIVALENT FUNCTIONS

In the present investigation, we consider two new general subclasses B∑m（T, λ; α）and B^∑m （τ λ;β） of Em consisting of analytic and m-fold symmetric bi-univalent functions in the open unit disk U. For functions belonging to the two classes introduced here, we derive non-sharp estimates on the initial coefficients [a-~＋ll and │a2＋1│. Several connections to some of the earlier known results are also pointed out.

Second Hankel Determinants and Fekete-Szegö Inequalities for Some Sub-Classes of Bi-Univalent Functions with Respect to Symmetric and Conjugate Points Related to a Shell Shaped Region

In this paper, we have investigated second Hankel determinants and FeketeSzeg? inequalities for some subclasses of Bi-univalent functions with respect to symmetric and Conjugate points which are subordinate to a shell shaped region in the open unit disc ?.

On the Coefficients of Several Classes of Bi-univalent Functions Defined by Convolution

In this paper, we introduce several new subclasses of the function class Σ of bi-univalent functions analytic in the open unit disc defined by convolution.Furthermore, we investigate the bounds of the coefficients |a2| and |a3| for functions in these new subclasses. The results presented in this paper improve or generalize the recent works of other authors.

THE HILBERT BOUNDARY VALUE PROBLEM FOR GENERALIZED ANALYTIC FUNCTIONS IN CLIFFORD ANALYSIS

Let R0,n be the real Clifford algebra generated by e1, e2,... , en satisfying eiej＋ejei=-2δij,i,j=1,2…,ne0 is the unit element.Let Ω be an open set. A function f is called left generalized analytic in ft if f satisfies the equation Lf=0,where ……qi 〉0, i =-, 1, - ……, n. In this article, we first give the kernel function for the generalized analytic function. Further, the Hilbert boundary value problem for generalized analytic functions in Rn＋1 will be investigated.

Properties for Certain Subclass of Analytic Functions Involving Carlson-Shaffer Operators

Let Hn(p)be the class of functions of the form f(z)=z p+ +∞Σ k=n akzk+p,which are analytic in the open unit disk U={z:|z|<1}.In the paper,we introduce a new subclass Bn(μ,a,c,α,p;φ)of Hn(p)and investigate its subordination relations,inclusion relations and distortion theorems.The results obtained include the related results of some authors as their special case.

Ab initio calculations of accurate dissociation energy and analytic potential energy function for the second excited state B^1∏ of ^7LiH

The reasonable dissociation limit of the second excited singlet state B1∏ of ^7LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B^∏ state are calculated using a symmetry-adaptedcluster configuration interaction method in full active space. The whole potential energy curve for the B1H state is obtained over the internuclear distance ranging from about 0.10 nm to 0,54 nm, and has a least-square fit to the analytic Murrell-Sorbie function form. The vertical excitation energy is calculated from the ground state to the B^1∏ state and compared with previous theoretical results. The equilibrium internuclear distance obtained by geometry optimization is found to be quite different from that obtained by single-point energy scanning under the same calculation condition. Based on the analytic potential energy function, the harmonic frequency value of the B^1∏ state is estimated. A comparison of the theoretical calculations of dissociation energies, equilibrium interatomic distances and the analytic potential energy function with those obtained by previous theoretical results clearly shows that the present work is more comprehensive and in better agreement with experiments than previous theories, thus it is an improvement on previous theories.

MULTIPLICATION OPERATORS ON INVARIANT SUBSPACES OF FUNCTION SPACES

Let Mφ be the operator of multiplication by φ on a Hilbert space of functions analytic on the open unit disk. For an invariant subspace F for the multiplication operator Mz, we derive some spectral properties of the multiplication operator Mφ ： F→F. We characterize norm, spectrum, essential norm and essential spectrum of such operators when F has the codimension n property with n∈{1,2,...,＋∞}.

UNIVERSAL INTERPOLATING SEQUENCES ON SPACES OF ANALYTIC FUNCTIONS

This article derives the relation between universal interpolating sequences and some spectral properties of the multiplication operator by the independent variable z in case the underlying space is a Hilbert space of functions analytic on the open unit disk.

On the Approximation of an Analytic Function Represented by Laplace-Stieltjes Transformation

In the present paper,we have considered the approximation of analytic functions represented by Laplace-Stieltjes transformations using sequence of definite integrals. We have characterized their order and type in terms of the rate of decrease of E;（F,β） where E;（F,β） is the error in approximating of the function F（s） by definite integral polynomials in the half plane Res≤β<α.