Density Functional Theory (DFT) studies on the ground state of NO3(2A '2) radical and th

Density Functional Theory (DFT) studies on the ground state of NO3(2A ＇2) radical and the first

triplet state of NO3+ cation

CAO, Xiao-Yan(曹晓燕);HONG, Gong-Yi(洪功义);WANG, Dian-Xun(王殿勋);LI, Le-Min(黎乐民);XU, Guang-Xian(徐光宪)

【期刊名称】《中国化学（英文版）》 【年(卷),期】2000(018)003

【摘要】Density Functional Theory (DFT) studies on the ground states (2A＇2) of NO3 radical and on the ground state (1A＇1) and the first triplet state (3E\of NO3+ cation provide an unambiguous prediction about their geometrical structure: the ground states of both NO3 radical and NO3+ cation have D3h symmetry and the geometrical configuration of the first triplet state 3E\of NO3+ cation has C2v symmetry. It is shown that s far as the ionization energy calculations on NO3 radical are concerned, the results are only slightly different, no mater that gradient corrections of the exchange-correlation energy are included during self-consistent iterations of they are included as perturbations after the self-consistent iterations. 【总页数】4页(267-270)

【关键词】NO3, symmetry, density functional theory

【作者】CAO, Xiao-Yan(曹晓燕);HONG, Gong-Yi(洪功义);WANG, Dian-Xun(王殿勋);LI, Le-Min(黎乐民);XU, Guang-Xian(徐光宪)