Nonsequential double ionization of nonaligned diatomic molecules N_2 and O_2

Nonsequential double ionization （NSDI） processes of nonaligned diatomic molecules N2 and O2 are studied using the S-matrix theory. Our results show that the NSDI process significantly depends on the molecular symmetry and structure. The ratio of NSDI rate to single ionization rate as a function of the field intensity is obtained. It is found that N2 behaves closely with its companion atom Ar in the ratios over the entire intensity range, while O2 exhibits an obvious suppression effect, which is qualitatively consistent with the experiment.

New Method on Constructing Analytic Potential Function of Diatomic Molecules

A new method on constructing analytical potential energy functions is presented, and then a relatively universal analytical potential energy function for precisely calculating the spectra of ＇iatomic molecules and ions is derived. Furthermore, six kinds of common potential energy curves containing three main potential curves i,e. steady state, metastable state and repulsive state are obtained from this potential energy function. Finally, spectroscopic parameters of thirteen diatomic molecules and ions including BeD-X^2∑＋, BeT-X^2∑^＋ and Na2-X^1∑g^＋ etc are calculated by using the potential function, as a consequence, all calculation results are in good agreement with experimental data.

Transitional Description of Diatomic Molecules in U（4） Vibron Model

U(3)-O(4) transitional description of diatomic molecules in the U(4) vibron model is studied by usingthe algebraic Bethe ansatz, in which the O(4) limit is a special case of the theory. Vibrational band-heads of sometypical diatomic molecules are fitted by both transitional theory and the O(4) limit within the same framework. Theresults show that there are evident deviations from the O(4) limit in description of vibrational spectra of some diatomicmolecules.

Precise calculations on spectroscopic parameters of diatomic molecules using a novel potential energy function

A novel scheme for potential energy functions of diatomic molecules is derived using a function with phase factors. Six kinds of potential curves of common shapes are obtained by adjusting the phase factors. Spectroscopic parameters of the ground states for ten kinds of molecules are calculated using the potential energy functions. The results agree well with experimental data.

DYNAMIC ASPECT OF THE INTERACTION OF DIATOMIC MOLECULES WITH METAL SURFACES

The dynamics of the scattering processes of diatomic molecules from metal surfaces has been studied with different theoretical approaches. Modified LEPS (London-Eyring-Polanyi-Sato) potential surfaces for several diatomie molecule-surface systems have been constructed and examined for the dynamic study. The surfaces are treated as rigid but corrugated. The potential parameters are adjusted to produce reliable potential hypersurfaces. Molecular dissociation, diffraction, adsorption and consequent desorption in the scattering processes have been observed through quasiclassieal trajectory calculations. The significance of the effective corrugation of the potential surfaces has been evaluated in calculating the dissociation and adsorption probabilities. Vibration-rotation-translation energy transfer in the inelastic scattering is investigated to understand the mechanism of selective adsorptions mediated through vibrational or rotational degrees of freedom. We have carried out quantum mechanical calculations to obtain the rotational and vibrational transition probabilities. Relative importance of rotational and vibrational transitions for each adsorbed state with respect to incidence energy has been carefully examined to determine the dominant factor which causes the adsorbed state. The results show that vibration mediation is an essential factor to the selective adsorption especially in the ease of higher incidence energies.

Partition Functions for Diatomic Molecules in Plasmas out of Thermal Equilibrium

Two calculation methods on the partition functions for diatomic molecules in plas- mas out of thermal equilibrium are reported. A Boltzmann distribution for the electronic, vi- brational and rotational quantum levels is assumed in the two calculation methods. The results obtained by two methods are displayed for four sorts of diatomic molecules, 02, N2, OH and NO, that are present in humid air plasmas. The calculation method of density for the electronically excited states is developed. Finally, a method to calculate the partition functions for simulating the non-normalized diatomic spectra is discussed.

Systematic Approach to Compute the Vibrational Energy Levels of Diatomic Molecules

In continuation of our previous paper of the anharmonic potentials analysis through the Floquet representation, we performed in this work a systematic calculation of the diatomic vibrational energy levels as well as the corresponding wave functions. The solution of Schrödinger equation according to Morse potential, which is a suitable model to describe the diatomic vibrational spectra, has been introduced;thus the explicit formulas to the second order have been established. As an illustration, the dissociation energies of some molecules species (i.e. ScN, LiH, Cl2 and NO) have been computed, as well as the wave functions and the corresponding probability densities, relating to the (ScN) molecule have been represented. Comparisons of our results with those of literature have been made.

Theoretical investigation of excited dipole bound states of alkali-containing diatomic anions

Information about electronic excited states of molecular anions plays an important role in investigating electron attachment and detachment processes.Here we present a high-level theoretical study of the electronic structures of 12 alkali-metal-containing diatomic anions MX-(MX = LiH,LiF,LiCl,NaF,NaCl,NaBr,RbCl,KCl,KBr,RbI,KI and CsI).The equation-of-motion electron-attachment coupled-cluster singles and doubles(EOM-EA-CCSD) method is used to calculate the electron binding energies(EBEs) of 10 electronic excited states of each of the 12 molecule anions.With addition of different s-/p-/d-type diffusion functions in the basis set,we have identified possible excited dipole bound states(DBSs) of each anion.With the investigation of EBEs on the 12 MXs with dipole moment(DM) up to 12.1 D,we evaluate the dependence of the number of anionic excited DBSs on molecular DM.The results indicate that there are at least two or three DBSs of anions with a molecular DM larger than 7 D and a molecule with DM > 10 D can sustain a π-DBS of the anion.Our study has some implications for the excited DBS electronic states of alkali-metal-containing diatomic molecules.

Numerical Methods for Solving the Hartree-Fock Equations of Diatomic Molecules I

The theory of domain decomposition is described and used to divide the variable domain of a diatomic molecule into separate regions which are solved independently.This approach makes it possible to use fast Krylov methods in the broad interior of the region while using explicit methods such as Gaussian elimination on the boundaries.As is demonstrated by solving a number of model problems,these methods enable one to obtain solutions of the relevant partial differential equations and eigenvalue equations accurate to six significant figures with a small amount of computational time.Since the numerical approach described in this article decomposes the variable space into separate regions where the equations are solved independently,our approach is very well-suited to parallel computing and offers the long term possibility of studying complex molecules by dividing them into smaller fragments that are calculated separately.

Rotation and vibration of diatomic molecule oscillator with hyperbolic potential function

The explicit expressions of energy eigenvalues and eigenfunctions of bound states for a three-dimensional diatomic molecule oscillator with a hyperbolic potential function are obtained approximately by means of the hypergeometric series method. Then for a one-dimensional system, the rigorous solutions of bound states are solved with a similar method. The eigenfunctions of a one-dimensional diatomic molecule oscillator, expressed in terms of the Jacobi polynomial, are employed as an orthonormal basis set, and the analytic expressions of matrix elements for position and momentum operators are given in a closed form.

Field-free orientation of diatomic molecule via the linearly polarized resonant pulses

We propose a scheme to coherently control the field-free orientation of NO molecule whose rotational temperature is above 0 K. It is found that the maximum molecular orientation is affected by two factors： one is the sum of the population of M = 0 rotational states and the other is their distribution, however, their distribution plays a much more significant role in molecular orientation than the sum of their population. By adopting a series of linearly polarized pulses resonant with the rotational states, the distribution of M = 0 rotational states is well rearranged. Though the number of pulses used is small, a relatively high orientation degree can be obtained. This scheme provides a promising approach to the achievement of a good orientation effect.

Conditional stability of diatomic molecule driven by a weak laser field

Using a direct perturbation method, we investigate the stability of a diatomic molecule modelled by a weakly laser-driven Morse oscillator. It is shown that stationary state solution of the system is stable in the sense of Lyapunov and the periodical one possesses conditional stability, namely its stability depends on the initial conditions and system parameters. The corresponding sufficient and necessary conditions are established that indicate the stable states associated with some discrete energies. The results reveal how a diatomic molecule can be stabilized or dissociated with a weak laser, and demonstrate that the mathematical conditional stability works in the considered physical system.

Periodic tables of diatomic and triatomic molecules

The Mendeleev periodic table of atoms is one of the most important principles in natural science. However, there is shortage of analog for molecules. Here we propose two periodic tables, one for diatomic molecules and one for triatomic molecules. The form of the molecular periodic tables is analogous to that of Mendeleev periodic table of atoms. In the table, molecules are classified and arranged by their group number G, which is the number of valence electrons, and the periodic number P, which represents the size of the molecules. The basic molecular properties, including bond length, binding energy, force constant, ionization potential, spin multiplicity, chemical reactivity, and bond angle, change periodically within the tables. The periodicities of diatomic and triatomic molecules are thus revealed. We also demonstrate that the periodicity originates from the shell-like electronic configurations of the molecules. The periodic tables not only contain free molecules, but also the "virtual" molecules present in polyatomic molecules. The periodic tables can be used to classify molecules, to predict unknown molecular properties, to understand the role of virtual molecules in polyatomic molecules, and to initiate new research fields, such as the periodicities of aromatic species, clusters, or nanoparticles. The tables should be of interest not only to scientists in a variety of disciplines, but also to undergraduates studying natural sciences.

P-branch emission spectra of the A^1π-X^1Σ^+ system of IrN

The P-branch emission spectra of （4,1） and （3,1） bands of the A^1П-X^1∑^＋ system of IrN molecule are studied using an analytical formula which is derived from elementary expression of molecular total energy by taking multiple spectral differences. It not only reproduces the known experimental transition lines, but also predicts the unknown spectral lines up to J = 80 for each band by using a group of fifteen known experimental transition lines.

Generalised tanh-shaped hyperbolic potential: Klein–Gordon equation's bound state solution

The development of potential theory heightens the understanding of fundamental interactions in quantum systems.In this paper,the bound state solution of the modified radial Klein–Gordon equation is presented for generalised tanh-shaped hyperbolic potential from the Nikiforov–Uvarov method.The resulting energy eigenvalues and corresponding radial wave functions are expressed in terms of the Jacobi polynomials for arbitrary l states.It is also demonstrated that energy eigenvalues strongly correlate with potential parameters for quantum states.Considering particular cases,the generalised tanh-shaped hyperbolic potential and its derived energy eigenvalues exhibit good agreement with the reported findings.Furthermore,the rovibrational energies are calculated for three representative diatomic molecules,namely H2,HCl and O2.The lowest excitation energies are in perfect agreement with experimental results.Overall,the potential model is displayed to be a viable candidate for concurrently prescribing numerous quantum systems.

Structural and Interaction Properties of Porphyrin Layers — A Quantum Chemical Study

This paper is proposed to understand the interaction of porphyrin layers with diatomic molecules interacting at their interior regions by applying ab initio and density functional theory （DFT） methods. We have used NO, GO, and O2 diatomic molecules to interact with the porphyrin layers. The most common Fe-centered metalloporphyrin structure with tetra-pyrrlic rings having N4 core is chosen for the study. The optimization of Porphyrin-Porphyrin （PI-PII） and Porphyrin-Diatomic molecule-Porphyrin （P1-AB-P11） （AB = NO, CO, and 02） complexes are performed using HF method. In order to understand the planarity and appropriate stacking size of porphyrins and also to infer the separation of diatomic molecules between porphyrin layers the behavior of PI-AB-PH complexes （where AB = NO, CO, and 02） are analyzed using structural properties and molecular electrostatic potentials （MEP）. The MEPs are caiculated using hybrid exchange correlation functional B3PW91 of DFT Mong with 6-31＋G basis set for the PI-PH and PI-AB-Pzz complexes obtained from HF method.