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dc.contributor.authorSteeves, Adam H.en_US
dc.contributor.authorBechtel, Hans A.en_US
dc.contributor.authorMerer, Anthony J.en_US
dc.contributor.authorYamakita, Namien_US
dc.contributor.authorTsuchiya, Sojien_US
dc.contributor.authorField, Robert W.en_US
dc.date.accessioned2014-12-08T15:09:02Z-
dc.date.available2014-12-08T15:09:02Z-
dc.date.issued2009-08-01en_US
dc.identifier.issn0022-2852en_US
dc.identifier.urihttp://dx.doi.org/10.1016/j.jms.2009.05.005en_US
dc.identifier.urihttp://hdl.handle.net/11536/6877-
dc.description.abstractRotational analyses are reported for a number of newly-discovered vibrational levels of the SI-trans; ((A) over tilde (1)A(u)) state of C(2)H(2). These levels are combinations where the Franck-Condon active nu(2)' and nu(3)' vibrational modes are excited together with the low-lying bending vibrations, nu(4)' and nu(6)'. The structures of the bands are complicated by strong a- and b-axis Coriolis coupling, as well as Darling-Dennison resonance for those bands that involve overtones of the bending vibrations. The most interesting result is the strong anharmonicity in the combinations of nu(3)' (trans bend, a(g)) and nu(6)' (in-plane cis bend, b(u)). This anharmonicity presumably represents the approach of the molecule to the trans-cis isomerization barrier, where ab initio results have predicted the transition state to be half-linear, corresponding to simultaneous excitation of nu(3)' and nu(6)'. The anharmonicity also causes difficulty in the least squares fitting of some of the polyads, because the simple model of Coriolis coupling and Darling-Dennison resonance starts to break down. The effective Darling-Dennison parameter, K(4466), is found to increase rapidly with excitation of nu(3)', while many small centrifugal distortion terms have had to be included in the least squares fits in order to reproduce the rotational structure correctly. Fermi resonances become important where the K-structures of different polyads overlap, as happens with the 2(1)3(1)B(1) and 3(1)B(3) polyads (B = 4 or 6). The aim of this work is to establish the detailed vibrational level structure of the S(1)-trans state in order to search for possible S(1)-cis ((1)A(2)) levels. This work, along with results from other workers, identifies at least one K sub-level of every single vibrational level expected up to a vibrational energy of 3500 cm(-1). (C) 2009 Elsevier Inc. All rights reserved.en_US
dc.language.isoen_USen_US
dc.titleStretch-bend combination polyads in the (A)over-tilde(1)A(u) state of acetylene, C(2)H(2)en_US
dc.typeArticleen_US
dc.identifier.doi10.1016/j.jms.2009.05.005en_US
dc.identifier.journalJOURNAL OF MOLECULAR SPECTROSCOPYen_US
dc.citation.volume256en_US
dc.citation.issue2en_US
dc.citation.spage256en_US
dc.citation.epage278en_US
dc.contributor.department應用化學系zh_TW
dc.contributor.department應用化學系分子科學碩博班zh_TW
dc.contributor.departmentDepartment of Applied Chemistryen_US
dc.contributor.departmentInstitute of Molecular scienceen_US
Appears in Collections:Articles