An ab intio study on the reaction of chlorine atom with trans-butadieneWe examined this reaction at the QCISD(T)/aug-cc-pVDZ//MP2/6-311G(d, p) level of theory.

• 我们利用QCISD(T)/aug-cc-pVDZ//MP2/6-311G(d，p)方法，对氯原子与1，3-丁二烯的之间反应进行了详尽的理论研究。