钒的羰基化合物V(CO)_n的电子结构研究  

Studies on Electronic Structures of Vanadium Carbonyls V(CO)_n

作　　者：郭纯孝[1] 陈海明 王井力 陈尔霆 

机构地区：[1]吉林大学化学系 [2]辽阳化纤工学院 [3]沈阳化工学院

出　　处：《高等学校化学学报》1989年第12期1215-1220,共6页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金

摘　　要：用限制性的CNDO/2法研究具有开壳层结构V(CO)_x(n=1～6)的各种构型和轨道.给出轨道能级相关图,阐明了各种构型的关系及稳定性.The relationship between electronic structures of V(CO)a(n=1-6) with open shell system and it' s corresponding configurations were studied by restricted open shell CNDO/2 method. The diagram of orbital energy level correlation was given, which can well explain the correlation and stability of a variety of carbonyl configurations. Such a diagram of energy level correlation may not be obtained by.UHF self-consistent field method. Meanwhile the possible configurations of CO stretching vi-brational frequencies obtained in infrared spectra have also been assigned.

关 键 词：羰基钒 RHF CNDO/2 

分 类 号：O614.511[理学—无机化学]