Quantum and classical IR spectra of (HCOOH)2, (DCOOH)2 and (DCOOD)2 using ab initio potential energy and dipole moment surfaces
Keyword(s):
Full-dimensional (24 modes) quantum calculation of the IR spectrum of (DCOOD)2, and comparison with classical MD one.
2012 ◽
Vol 117
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pp. 9343-9352
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pp. 381-386
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pp. 445-451
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pp. 084304
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pp. 845-856
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pp. 26268-26274
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pp. 1051-1064
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