Ab Initio Anharmonic Vibrational Analyses of Non-Rigid Molecules
10.1007/978-94-011-2074-6_17
Crossref book-chapter
Springer Netherlands
Structures and Conformations of Non-Rigid Molecules (297)
Bibliography

Allen, W. D., East, A. L. L., & Császár, A. G. (1993). Ab Initio Anharmonic Vibrational Analyses of Non-Rigid Molecules. Structures and Conformations of Non-Rigid Molecules, 343–373.

Authors 3
  1. Wesley D. Allen (first)
  2. Allan L. L. East (additional)
  3. Attila G. Császár (additional)
References 77 Referenced 58
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  11. To evaluate core correlation effects on the inversion barrier of ammonia, the PZ(3d2f,2pld) basis set described in the appendix was given added flexibility in the core region by uncontracting the nitrogen sp primitives and adding 3 tight d and 2 tight f polarization manifolds in an even-tempered manner. The resulting nitrogen basis is a [13s8p6d4f] set with polarization function exponents αd = {69.3, 23.9, 8.2, 2.837, 0.968, 0.335} and αf = {17.1, 5.9, 2.027, 0.685}. By freezing the nitrogen is core and all virtual orbitals greater than 150 a.u. in energy, the inversion barrier was found to be 4.933 kcal mol-1 at the MP2 level with this flexible [13s8p6d4f/4s3p2dlf] basis, in excellent agreement with the PZ(3d2f,2pld) MP2 result(4.956) of Table 1. An analogous set of MP2 calculations with all orbitals unfrozen subsequently gave a barrier height of 4.742 kcal mo1-1, indicating a -0.191 kcal mol-1 contribution due to core-core and core-valence correlation. Redetermination of this term at the MP3 level produced only a +1.2 cm-1 change in the core-correlation correction.
  12. Relativistic effects on the inversion barrier of ammonia were gauged with the QZ(2d l f,2p1d) basis set and first-order perturbation theory applied to the one-electron mass-velocity and Darwin terms. The resulting shift of the barrier height is +24 cm-1 (K. G. Dyall, personal communication), consistent with recent estimates reported by P. Schwerdtfeger, L. J. Laakkonen, and P. Pyykkö, J. Chem. Phys. 96, 6807 (1992).
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  15. 6. In an earlier non-rigid bender analysis reported by D. Papoušek and V. Špirko, Top. Curr. Chem. 68, 59 (1976), an effective barrier for NH3 inversion of 5.80 kcal mo1-1 was obtained, of which +219 cm-1 was ascribed to zero-point vibrations. This ZPVE contribution is significantly larger than the +176 cm-1 vibrational term appearing in Ref. [12]. Unfortunately, in neither of the two empirical analyses was it possible to treat properly the changes in the complementary-mode quadratic force constants which occur as the inversion coordinate varies. The magnitude of this effect can be assessed from the DZP CISDTQ results of Lee et al.[8], which include the following harmonic frequencies (in cm-1) for the modes complementary to the inversion coordinate: pyramidal -ωl(al') = 3527, ω3(e') = 3676, and ω4(e') = 1705
  16. 7. planar-ωl(a') = 3703, ω3(e') = 3922, and ω4(e') = 1624. From these data a ZPVE contribution to the barrier of +253 cm-1 is computed in the harmonic approximation, thus bringing the empirical analysis of Ref. [12] into question. No mechanism is envisioned here by which our final ab initio classical barrier (5.30 kcal mol-1) could be in error by more than 0.1 kcal mol-1.
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Created 13 years, 1 month ago (July 28, 2012, 4:39 p.m.)
Deposited 6 years, 2 months ago (July 1, 2019, 10:21 p.m.)
Indexed 2 months, 2 weeks ago (June 22, 2025, 12:01 a.m.)
Issued 32 years, 8 months ago (Jan. 1, 1993)
Published 32 years, 8 months ago (Jan. 1, 1993)
Published Print 32 years, 8 months ago (Jan. 1, 1993)
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@inbook{Allen_1993, title={Ab Initio Anharmonic Vibrational Analyses of Non-Rigid Molecules}, ISBN={9789401120746}, url={http://dx.doi.org/10.1007/978-94-011-2074-6_17}, DOI={10.1007/978-94-011-2074-6_17}, booktitle={Structures and Conformations of Non-Rigid Molecules}, publisher={Springer Netherlands}, author={Allen, Wesley D. and East, Allan L. L. and Császár, Attila G.}, year={1993}, pages={343–373} }