Quantum chemical investigation on the reaction mechanism of gas reaction:ScS++H2S →ScS2++H2:a computational chemistry lab exercise
Computational chemistry is playing an important role in many research areas.Many chemistry departments are now offering computational laboratory courses at the upper-level undergraduate levels.This computational ex-periment,a mechanistic investigation of gas reaction:ScS++H2S→ScS2++H2,provides an introduction for students to the issues involved in studying reaction mechanism by quantum chemical methods.It is well known that locating a transition state is the most difficult part of computational investigation of reaction mechanism.In this excise,the gen-eral methods and ideas of transition state searches are illustrated in detail.
computational chemistry experimentreaction mechanismquantum chemistrytransition state searchesGaussian package
万方数据
