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Theoretical investigation on the healing mechanism of divacancy defect in CNT growth by C2H2and C2H4

✍ Scribed by Xiao, Bo; Yu, Xue-fang; Ding, Yi-hong


Book ID
121548226
Publisher
Springer-Verlag
Year
2014
Tongue
English
Weight
593 KB
Volume
20
Category
Article
ISSN
1610-2940

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A six-dimensional anharmonic potential and electric-dipole-moment surface have been calculated for H&H+, an ion of interest to combustion processes and astrochemistry, using CEPA-I and a basis set of 102 contracted Gaussian-type orbitals. Vibrational frequencies and IR intensities are calculated var