DFT study on the structures, stabilities and vibrational frequencies of the CS2-XO- (X = C, N, O) anions

The structures, binding energies and vibrational frequencies of the CS2-XO- anions (X = C, N and O) have been studied using the B3LYP method at the 6- 311 + G(d) level of theory. Different stable structural isomers were found, including covalently bonded compounds and ion-molecule complexes. The cova lently bonded anions are coordinated between the C and X atoms, while the i on-molecule complexes are coordinated between the S and X atoms. The covale ntly bonded anions were predicted to be more stable than the ion-molecule c omplexes. (C) 2001 Elsevier Science B.V. All rights reserved.