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http://ir.ncue.edu.tw/ir/handle/987654321/10031
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| Title: | Glycine Conformational Analysis |
| Authors: | Hu, Ching-Han;Shen, M.;Schaefer, H. F. |
| Contributors: | 化學系 |
| Date: | 1993-04
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| Issue Date: | 2012-05-03T06:15:44Z
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| Publisher: | American Chemical Society |
| Abstract: | 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. |
| Relation: | J. Am. Chem. Soc., 115(7): 2923-2929 |
| Appears in Collections: | [化學系] 期刊論文
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