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题名: Glycine Conformational Analysis
作者: Hu, Ching-Han;Shen, M.;Schaefer, H. F.
贡献者: 化學系
日期: 1993-04
上传时间: 2012-05-03T06:15:44Z
出版者: American Chemical Society
摘要: Ab initio quantum mechanical methods, including the self-consistent field (SCF), single and double excitation
configuration interaction (CISD), the single and double excitation coupled cluster (CCSD), and the single, double,
and perturbative triple excitation coupled cluster [CCSD(T)] have been applied to five C, conformers and four of their
C1 counterparts on the potential energy hypersurface of glycine. A large basis set TZ2P+f designated H(5s2pld/
3s2pld) and C,N,O(lOs6p2dlf/5~3p2dlwf)as chosen to evaluate the importance of d functions on hydrogen and f
functions on carbon, nitrogen, and oxygen. A very subtle feature of the glycine potential energy hypersurface is the
out-of-plane bending of the C, structures I1 (to CI structure 111) and IV (to CI structure V). Conformer I is the global
minimum at all levels of theory. Two of our results are different from previous ab initio predictions: structure II/III
is lower in energy than structure IV/V at our highest level of theory, and should be identified as the second minimum.
Secondly, although the CI structure V lies slightly below its C, counterpart IV at the DZP SCF and TZ2P SCF levels
of theory, this ordering is reversed with the TZ2P+f SCF and DZP CISD methods.
關聯: J. Am. Chem. Soc., 115(7): 2923-2929
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