Vol. 20, issue 09, article # 4
Nikitin A. V. Algorithm for calculation of energy levels of molecules of ABC3 and AB4 types from the potential energy surface. // Atmospheric and oceanic optics. 2007. V. 20. No. 09. P. 707-710.
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Abstract:
Algorithms for calculation of energy levels for symmetric molecules of ABC3 and AB4 types in internal orthogonal coordinates are discussed. The symmetric basis of two torsion coordinates is considered in detail. An advantage of the described technique for determination of vibration states consists in the possibility of localizing basic functions near the minimum, which decreases the sensitivity to errors in the potential energy surface far from the minimum. Low vibration energy levels of the 12CH335Cl molecule are calculated.
