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5. C4Om-4(m=0,1,2,3,4)的从头算研究 1.平衡几何和相对稳定性

C4Om-4(m=0,1,2,3,4)的从头算研究 1.平衡几何和相对稳定性

来源 :化学学报 | 被引量 : 0次 | 上传用户：yux444

【摘 要】

：

在RHF(基离子在UHF和ROHF)/6-31G,6-31G*和6-31+G水平优化得到C4Om4-(m=0,1,2,3,4)的平衡几何构型,发现从中性分子(C4O4)到负4价离子(C4O44-)经历了一个由非芳香性到芳香性再

【作 者】

：

周立新 黄尊行 田安民 章永凡 李俊篯 

【机 构】

：

福州大学化学系,四川大学化学系

【出 处】

：

化学学报

【发表日期】

：

2004年期

【关键词】

：

C4Om-4(m=0 1 2 3 4) 从头算 平衡几何 相对稳定性 

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论文部分内容阅读

在RHF(基离子在UHF和ROHF)/6-31G,6-31G*和6-31+G水平优化得到C4Om4-(m=0,1,2,3,4)的平衡几何构型,发现从中性分子(C4O4)到负4价离子(C4O44-)经历了一个由非芳香性到芳香性再到反芳香性的结构变化过程,它们的相对稳定性为C4O4-＞C4O2-4＞C4O4＞C4O3-4＞C4O4-4.

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