Review Article
Constructing Potential Energy Surfaces for Polyatomic Systems: Recent Progress and New Problems
Table 1
CH5 saddle point properties.a
| | Fitting (ZBB3)b | Analytical (CBE)c | Interpolated (ZFWCZ)d |
| Barrier height | 14.78 | 15.01 | 15.03 | Geometry | | | | R(C–H′) | 1.409 | 1.390 | 1.399 | R(H′–HB) | 0.901 | 0.973 | 0.895 | <H-C-H′ | 102.8 | 106.8 | 103.1 | <C–H′–HB | 180.0 | 180.0 | 180.0 | Vibrational frequencies | | | | | 3289 | 3173 | 3223 | | 3289 | 3173 | 3223 | | 3104 | 3036 | 3073 | | 1726 | 1833 | 1784 | | 1434 | 1443 | 1442 | | 1434 | 1443 | 1442 | | 1078 | 1173 | 1115 | | 1078 | 1173 | 1115 | | 1062 | 1085 | 1062 | | 440 | 542 | 522 | | 440 | 542 | 522 | | 1320i | 1488i | 1467i |
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Energy in kcal mol−1, geometry in and degrees, and vibrational frequency in cm−1; [55]; [41]; [18].
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