Review Article
Constructing Potential Energy Surfaces for Polyatomic Systems: Recent Progress and New Problems
Table 3
NH4 hydrogen abstraction saddle point properties.a
| | Interpolated (MC) | Analytical (EC-2009) | Ab initio |
| Barrier height | 14.64 | 14.48 | 14.73 | Geometry | | | | R(N–H′) | 1.323 | 1.279 | 1.308 | R(H′–HB) | 0.900 | 0.868 | 0.890 | <C–H′–HB | 160.8 | 180.0 | 158.4 | Vibrational frequencies | | | | | 3450 | 3444 | 3478 | | 3350 | 3373 | 3384 | | 2057 | 1861 | 1888 | | 1527 | 1623 | 1566 | | 1174 | 1497 | 1280 | | 1047 | 1080 | 1063 | | 650 | 622 | 677 | | 629 | 581 | 506 | | 1371i | 1602i | 1662i |
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Energy in kcal mol−1, geometry in and degrees, and vibrational frequency in cm−1; [72]; [39]; [39], at the CCSD(T)/cc-pVTZ level.
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