摘要
使用量子化学 ab initio计算方法(RHF)、密度泛函法(B3LYP)和 MP2 法,在 6 311++G(d,p)和AUG CC PVTZ基组水平下,对氟代磷杂硫烯酮、氯代磷杂硫烯酮及其相关分子进行了全优化几何构型的量子化学计算.计算结果表明,氟代和氯代磷杂硫烯酮为累积双烯结构,磷杂硫烯酮的异构体含 C P 三键,所有分子都具有弯曲几何构型.
Fluophosphathioketen、chlorophosphathioketene and related molecules were calculated by several methods of quantum chemistry in Gaussiang-98 programme.Optimized geometries were obtained at ab initio(RHF)、DFT(B3LYP)and MP_2 levels using 6-311++G(d,p) and AUG-CC-PVTZ basis sets.The results of calculation show that fluophosphathioketene and chlorophasphatioketene presents cumulative double bonds, isomer presents C(P)triple bonds, all of molecules have a trans-bent geometries.
出处
《甘肃联合大学学报(自然科学版)》
2005年第2期55-58,共4页
Journal of Gansu Lianhe University :Natural Sciences
基金
甘肃联合大学科研基金项目.
关键词
磷杂硫烯酮
量子化学计算
弯曲几何构型
phosphathioketene
quantum chemistry calculation
trans-bent geometries