The Equilibrium geometrical optimizations on OCS linear and nonlinear molecules in the singlet and triplet states have been made using density functional theory B3LYP method with 6-31l++G**and aug-CC-pVTZ basis sets.T...The Equilibrium geometrical optimizations on OCS linear and nonlinear molecules in the singlet and triplet states have been made using density functional theory B3LYP method with 6-31l++G**and aug-CC-pVTZ basis sets.The ground state is 1∑with linear C∞v symmetry The linear and nonlinear structures in singlet state can be stable,and there is only nonlinear stablestructure in triplet state.展开更多
文摘The Equilibrium geometrical optimizations on OCS linear and nonlinear molecules in the singlet and triplet states have been made using density functional theory B3LYP method with 6-31l++G**and aug-CC-pVTZ basis sets.The ground state is 1∑with linear C∞v symmetry The linear and nonlinear structures in singlet state can be stable,and there is only nonlinear stablestructure in triplet state.
