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Received: 2004-12-24
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Stability and electronic spectra of C76N2 isomers
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TENG Qi-wen, WU Shi. Stability and electronic spectra of C76N2 isomers[J]. Journal of Zhejiang University Science B, 2005, 6(6): 602-605.
@article{title="Stability and electronic spectra of C76N2 isomers",
author="TENG Qi-wen, WU Shi",
journal="Journal of Zhejiang University Science B",
volume="6",
number="6",
pages="602-605",
year="2005",
publisher="Zhejiang University Press & Springer",
doi="10.1631/jzus.2005.B0602"
}
%0 Journal Article
%T Stability and electronic spectra of C76N2 isomers
%A TENG Qi-wen
%A WU Shi
%J Journal of Zhejiang University SCIENCE B
%V 6
%N 6
%P 602-605
%@ 1673-1581
%D 2005
%I Zhejiang University Press & Springer
%DOI 10.1631/jzus.2005.B0602
TY - JOUR
T1 - Stability and electronic spectra of C76N2 isomers
A1 - TENG Qi-wen
A1 - WU Shi
J0 - Journal of Zhejiang University Science B
VL - 6
IS - 6
SP - 602
EP - 605
%@ 1673-1581
Y1 - 2005
PB - Zhejiang University Press & Springer
ER -
DOI - 10.1631/jzus.2005.B0602
Abstract: Study of geometries of 16 possible isomers for c76N2 based on C78(C2v) by intermediate neglect of differential overlap (INDO) series of methods indicated that the most stable geometry 25,78-c76N2 where two nitrogen atoms substitute two apexes C(25) and C(78) near the shortest X axis and Y axis formed by two hexagons and a pentagon. Electronic structures and spectra of c76N2 were investigated. The reason for the red-shift for absorptions of c76N2 compared with that of C78(C2v) is discussed.
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