科研之友
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摘要
An accurate ab initio quantum chemistry study at level of quadratic configuration interaction method of the electronic ground state of the KCN molecule is presented. A fitting of the results to an analytical series expansion was performed to obtain a global potential energy surface suitable for the study of the associated vibrational dynamics. Additionally, classical Poincarr surfaces of section for different energies and quantum eigenstates were calculated, showing the highly nonlinear behavior of this system.
- 出版日期2013-11-21
