A Half Bond and a single Bond Formed from 1s Electron

We discuss a half bond and a single bond formed from 1s electron of H2+, H2, HeH+, He2+,and He22+ using UMP2 with 6–311++G** basis set. Equilibrium nuclear distances of H2+, H2, HeH+, He2+,and He22+ are 1.050, 0.738, 0.785, 1.086, 0.712 Å (1 Å =1−10m) respectively The difference of the nuclear dista...

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Bibliographic Details
Published in:Journal of Computer Chemistry, Japan Japan, 2013, Vol.12(4), pp.230-234
Main Authors: SAGAN, Amih, TAJIMA, Sumie, NAGASHIMA, Umpei, TERAMAE, Hiroyuki, NAGAOKA, Shin-ichi
Format: Article
Language:English
Subjects:
1s electron
6-311++G
Half bond
Single bond
UMP2
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Summary:We discuss a half bond and a single bond formed from 1s electron of H2+, H2, HeH+, He2+,and He22+ using UMP2 with 6–311++G** basis set. Equilibrium nuclear distances of H2+, H2, HeH+, He2+,and He22+ are 1.050, 0.738, 0.785, 1.086, 0.712 Å (1 Å =1−10m) respectively The difference of the nuclear distances is explained by electron repulsion and orbital correlation. The nuclear distance of He2+ is shorter than that of H2+ but longer than that of He22+. As to the possible cause it is possible to consider that the 1s orbital radius of He2+ is shorter than that of H2+ or that a 3rd electron occupied the anti-bonding orbital of He22+.
ISSN:1347-1767
1347-3824
DOI:10.2477/jccj.2013-0024