Comparison of theoretic al metho ds for ab initio and DFT calc ulations of the frequencies of normal vibrations of thio cyanate ion

Thiocyanate (also known as rhodanide) is the anion as SCNí. It is the conjugate base of thiocyanic acid. Thiocyanate shares its n egative charge approxim ately equally between sulfur and nitrogen. As a consequ ence, thiocy anate can act as a nucleophile at either sulfur or nitrogen [۱]. The t hiocyanate ion is represented by two resonance structures as below:(...)The a ctual struct ure of a molecule in the normal qua ntum state has the low est possible value of tota l energy. T his structure is called th e "resonance hybrid" of that molecule. The resonance hybrid is the approximate inte rmediate of the contributing structu res, but the overall energy is lower than each of the contributors, due to the resona nce energy [۲].

کلیدواژه ها:

Thiocyanate ion ، DFT ، Kohn-Sham theor y ، Frequencies ، Normal vibrations