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标题: 一篇文章中的句子翻译求助 [打印本页]

作者
Author:
喝了假咖啡    时间: 2020-3-9 15:14
标题: 一篇文章中的句子翻译求助
由于是新手所以对很多专业词汇的翻译不懂,麻烦卢老师不吝赐教,谢谢。以下是句子和文章中的表格。
Table 3 shows the population distributions of each MO. Because distorted hypophosphite contains 20 valence electrons, 10 occupied orbitals, including the HOMO, were studied and are listed along with the LUMO. Interestingly, only the LUMO has a negative value of overlap population between P and H ( -2.11), which indicates that the LUMO is the only orbital with obvious orbital nodes between P and H. Considering this structure of the LUMO, electron transfer into this orbital should effectively induce P-H bond cleavage.


作者
Author:
sobereva    时间: 2020-3-9 20:38
Mulliken的u上头根本没有两个点,而且居然把overlap population叫成overlap region,是作者缺乏波函数分析常识的表现。

Mulliken布居的基本知识在Multiwfn手册3.9.3节就有详细介绍。Overlap population也叫Mulliken键级,在Multiwfn手册3.11.4节有介绍。

Multiwfn程序和手册在http://sobereva.com/multiwfn免费下载,相关知识见《Multiwfn FAQ》(http://sobereva.com/452),这些在Multiwfn里都可以轻易算出来。




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