Theoretical study of the U.V. spectrum of acetylene
作者:
Miljenko Perić,
SigridD. Peyerimhoff,
RobertJ. Buenker,
期刊:
Molecular Physics
(Taylor Available online 1987)
卷期:
Volume 62,
issue 6
页码: 1339-1356
ISSN:0026-8976
年代: 1987
DOI:10.1080/00268978700103011
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
Electronic ground state and lowest lying excited singlet species of predominantly valence character of acetylene are studied by means of theab initiomethod. The potential curves are calculated for trans- and cis-bending, symmetric C-H and C-C stretching vibrations at planar molecular geometries and for torsional motion at a number of values of the H-C-C bond angle. It is found that the electronic species studied are contaminated at non-linear and non-planar nuclear arrangements with Rydberg-type configurations. A very simple vibrational analysis of the electronic transitions 11Σ-u← 11Σ+gand 11Δu← 11Σ+g(D∞hnotation), neglecting all types of mode couplings (vibrational and vibronic, i.e. non-adiabatic), is performed. The results obtained are employed for an interpretation of the observedÃ←[Xtilde]and[Btilde]←[Xtilde]spectra of acetylene.
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