When a molecule dissociates, the exact Kohn–Sham (KS) and Pauli potentials may form step structures. Reproducing these steps correctly is central for description of dissociation charge-transfer processes in density functional theory (DFT): The align KS eigenvalues dissociating subsystems relative to each other determine where electrons localize. While height can be calculated from asymptotic be...

Continued fractions are linked to Stern’s diatomic sequence 0, 1, 1, 2, 1, 3, 2, 3, 1, 4, . . . (given by the recursion relations α2n = αn and α2n+1 = αn + αn+1, where α0 = 0 and α1 = 1), which has long been known. Using a particular multidimensional continued fraction algorithm (the Farey algorithm), we generalize the diatomic sequence to a sequence of numbers that quite naturally can be terme...

In search of suitable molecular candidates for probing the electric dipole moment (EDM) electron (de), a property that arises due to parity and time-reversal violating (P,T-odd) interactions, we consider triatomic mercury hydroxide (HgOH) molecule. The impetus this proposal is based on previous works two systems: recently proposed ytterbium (YbOH) experiment demonstrates advantages polyatomics ...

The complex-scaling method can be used to calculate molecular resonances within the Born–Oppenheimer approximation, assuming that electronic coordinates are dilated independently of nuclear coordinates. With this method, one will complex energy a non-Hermitian Hamiltonian, whose real part is associated with resonance position and imaginary inverse lifetime. In study, we propose techniques simul...

We discuss the relationship between scattering length and binding energy for a diatomic system with long-range van der Waals interaction. The well-known relation, 0 = −(h̄/2μ)(1/a0)2, is generalized to much higher orders for the s wave. Analytic results for the binding energies of p and higher angular momentum states are also presented. A least-bound state of a diatomic molecule, such as the lea...

In this work, the reparameterized Scarf II oscillator was employed to describe internal vibration of diatomic systems. Analytical equations for bound state pure vibrational energies and canonical partition function were obtained. The used derive statistical-mechanical models prediction molar entropy, enthalpy, Gibbs free energy constant pressure (isobaric) heat capacity gaseous substances. obta...

We investigated the effects of external magnetic and Aharonov–Bohm flux fields on thermodynamic properties, Fisher, Shannon Rényi information-theoretic measures using non-relativistic Schrödinger equation with a Varshni-type potential. adopted parametric Nikiforov–Uvarov approach to obtain analytical bound states in closed form. The functions such as free energy, specific heat capacity, vibrati...

Accurate and comprehensive diatomic molecular spectroscopic data have long been vital in a wide variety of applications for measuring monitoring astrophysical, industrial other gaseous environments. These are also used extensively benchmarking quantum chemistry from computers, ultracold the search physics beyond standard model. Useful can be highly detailed like line lists or summative constant...