Rovibrational energies and spectroscopic constants for H2O−Ng complexes

Abstract

In this work, rovibrational energies and spectroscopic constants for the water -Ng complexes (Ng = He, Ne, Ar, Kr and Xe) were calculated through two different approaches (by solving the Nuclear Schrödinger equation and by applying the Dunham's method) and using two different potential energy curves (PEC). These PEC were determined using potential parameters obtained through molecular beam scattering experiments and accurate theoretical calculation, respectively. It was found that the theoretical rovibrational energies are in a good agreement (only for the lowest numbers of vibrational states) with those obtained through experimental PEC. Another important conclusions was regarding the calculated first two rovibrational energies for the H 2 O-Ar system, that are in a good agreement with the experimental data.

The van der Waals interactions in systems involving superheavy elements: the case of oganesson (Z = 118)

“…This model, defined in terms of only three parameters, has been extensively used in several molecular systems and it has proved to be very efficient to describe van der Waalstype interactions. [15][16][17][18][19] For neutral-neutral systems, the ILJ form assumes the following expression: [20][21][22] VðRÞ ¼ D e 6 nðRÞ À 6…”

“…This model, defined in terms of only three parameters, has been extensively used in several molecular systems and it has proved to be very efficient to describe van der Waals-type interactions. 15–19 For neutral-neutral systems, the ILJ form assumes the following expression: 20–22 where and the β parameter describes the softness/hardness of the elements involved in the molecular system. It is of relevance to stress that the shape of the potential well, obtained from the ILJ formulation, is of great significance for the present study and is in agreement with that provided by other important potential models.…”

A Detailed Study of Electronic and Dynamic Properties of Noble Gas–Oxygen Molecule Adducts

“…The first was the Dunham method [ 24 ], which is determined through the derivatives of potential energy curves in the equilibrium configuration. The second is given by the following equations [ 25 ]: …”

A Spectroscopic Validation of the Improved Lennard–Jones Model

“…To solve this equation, the Discrete Variable Representation method [ 41 ] was employed. Rovibrational spectroscopic constants, such as , , , , and , were calculated using the following expressions [ 42 ]: …”