A Systematic Study of Chloride Ion Solvation in Water using van der Waals Inclusive Hybrid Density Functional Theory

摘要: In this work, the solvation and electronic structure of aqueous chloride ion solution was investigated using Density Functional Theory (DFT) based \textit{ab initio} molecular dynamics (AIMD). From an analysis radial distribution functions, coordination numbers, structures, we found that exact exchange ($E_{\rm xx}$) non-local van der Waals (vdW) interactions effectively \textit{weaken} between Cl$^-$ first shell. With a Cl-O number in excellent agreement with experiment, most configurations generated vdW-inclusive hybrid DFT exhibit 6-fold coordinated distorted trigonal prism which is indicative significantly disordered By performing series band calculations on from AIMD simulations varying potentials, solvated orbital energy levels (unlike liquid water) strongly depend underlying structures. addition, these were also affected by functional employed for structure; as fraction $E_{\rm xx}$ increased, gap highest occupied valence maximum water steadily increased towards experimental value.