Saddle point localization of molecular wavefunctions
The quantum mechanical description of isomerization is based on bound eigenstates of the molecular potential energy surface. For the near-minimum regions there is a textbook-based relationship between the potential and eigenenergies. Here we show how the saddle point region that connects the two min...
| Main Authors: | , , , , |
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| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
Nature Publishing Group,
2017-12-07T18:24:41Z.
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| Subjects: | |
| Online Access: | Get fulltext |