in this study, the structures, the ir spectroscopy, and the electronic properties of auncum (n+m≤5) bimetallic clusters were studied and compared with those of pure gold and copper clusters using the generalized gradient approximation (gga) and exchange correlation density functional theory (dft). the study of an o2-auncum system is important to identify the promotion effects of each of the two...

quasicrystals are a group of materials with the quasi-periodic structure, and since their discovery in 1980 their specially interesting physical properties have attracted the attention of many researchers. the lack of translational periodicity makes the numerical calculations of their physical properties much more difficult than the crystalline solids. in this work we present a detailed numeric...

In this manuscript, density functional theory was used to explore structural, vibrational and optical properties of the (Sc2O3)n (n=1-5) cluster systems using DFT/B3LYP/LanL2DZ level of computation. Different stable isomers were obtained and numerous chemical parameters such as HOMO-LUMO gap, ionization potential and electron affinity were calculated successfully. Stability of the clusters was ...

A flexible scheme for decomposing the vibrational density of states in terms of the pair vibrational density of states is presented. This scheme provides the linkage between the site vibrational density of states and pair vibrational density of states so that vibrational modes, in particular, localized modes, can be conveniently examined in terms of the correlation between the vibration at a gi...

Vibrational states of the formic acid molecule are converged using GENIUSH-Smolyak approach and potential energy surface taken from [D. Tew W. Mizukami, J. Phys. Chem. A 120, 9815 (2016)]. The quantum nuclear motion is described by $cis$-$trans$ torsional coordinate eight curvilinear normal coordinates defined with respect to an instantaneous reference configuration changing as a function degre...

We employ two-photon spectroscopy to study the vibrational states of the triplet ground state potential (a3Σ+) of the 23Na6Li molecule. Pairs of Na and Li atoms in an ultracold mixture are photoassociated into an excited triplet molecular state, which in turn is coupled to vibrational states of the triplet ground potential. Vibrational state binding energies, line strengths, and potential fitti...

Dynamical calculations are performed on an ab initio potential energy surface for KCN. Approximate variational solutions of the vibrational Eckart hamihonian are presented for several states. Fundamental vibrations are found to lie at 302.7 cm -1 and 119.7 cm -1. An effective rotational hamihonian is solved for several vibrational states allowing vibrational assignments to be made to the observ...