Structure and spectroscopic aspects of water‐halide ion clusters: A study based on a conjunction of stochastic and quantum chemical methods

Abstract

In this article, we propose a stochastic search based method, namely genetic algorithm in conjunction with density functional theory to evaluate structures of water-halide microclusters, with the halide ion being Cl(-), Br(-), and I(-). Once the structures are established, we evaluate the infrared spectroscopic modes, vertical detachment energies and natural population analysis based charges. We compare our results with available experimental and theoretical results.

Structure, electronic properties and vibrational spectra of (MgF2)nclusters through a combination of genetic algorithm and DFT-based approach

“…This gives GA a high degree of efficiency, which other techniques lack. The essential steps and the working principles in a GA are described in our earlier publications [69,70]. The details of the parameters used in GA simulation are given in Table 2.…”

“…Cluster systems ranging from Lennard-Jones cluster, Morse cluster and metallic clusters modelled by Gupta potential have been studied, and work of several leading research groups needs a mention. The work of Deaven et al [57,58], Pullan et al [59][60][61], Niesse and Mayne [62][63][64], Johnston et al [65], Michaelian et al [66][67][68], Chaudhury et al [69,70] and Hartke et al [71][72][73][74] deserve special attention.…”

Controlling the isomerization dynamics of iodide acetonitrile dimer complex by optimally designed electromagnetic field: A wave packet based approach

“…We have cast this problem as an optimization problem with the path been eventually optimized using GA. Thus our study involves a two tire use of GA, one being the construction of the transformation path of the isomerization and the other to design the polychromatic field to control the isomerization process. In one of our earlier works we studied the isomerization dynamics of malonaldehyde and there we have reported coherent destruction of tunneling of the proton between two cis‐isomers by the application of an optimally designed polychromatic field .…”

An investigation on the structure, spectroscopy and thermodynamic aspects of Br2(−)(H2O)n clusters using a conjunction of stochastic and quantum chemical methods

“…Among the different categories, clusters formed by so called weak chemical forces have been pursued with active vigour by both experimentalists and theoreticians [1][2][3][4][5][6][7][8][9] . Among the different categories, clusters formed by so called weak chemical forces have been pursued with active vigour by both experimentalists and theoreticians [1][2][3][4][5][6][7][8][9] .…”

“…However it must be pointed out that greater diversity in the hydrogen bonded structures can be found when the encapsulated ion is an anion rather than a cation [5][6][7] . Quantum chemical calculations at various levels of theory, namely density functional, second and fourth order Moller-Plesset perturbation theory and even the highly correlated coupled-cluster method have been performed and results at various levels of theory do exist [1][2][3][4][5][6]12,17,[31][32][33][34][35] . Quantum chemical calculations at various levels of theory, namely density functional, second and fourth order Moller-Plesset perturbation theory and even the highly correlated coupled-cluster method have been performed and results at various levels of theory do exist [1][2][3][4][5][6]12,17,[31][32][33][34][35] .…”