分子模拟综合实验.docVIP

一、反应物和产物的电子结构 乙烯 GAMESS Job: Minimize (Energy/Geometry) RHF/6-31G(d) Finish @ energy = -48965.597501 Kcal/Mol (-78.031711 Hartrees) Wire-frame ball-stick cylindrical bonds space filling Charges C -0.080 [C(1)] C -0.080 [C(2)] H 0.040 [H(3)] H 0.040 [H(4)] H 0.040 [H(5)] H 0.040 [H(6)] HOMO= -17.645 ev LUMO= -0.282 ev total charge density molecular electrostatic potential 1,3-丁二烯 GAMESS Job: Minimize (Energy/Geometry) RHF/6-31G(d) Finish @ energy = -97209.583899 Kcal/Mol (-154.913461 Hartrees) Wire-frame