Abstract
The use of first principles variational calculations for the calculation of high-lying energy levels, wavefunctions and transition intensities for triatomic molecules is considered. Theoretical developments are considered, including the use of generalized internal coordinates, the use of a two-step procedure for rotationally excited systems and a finite element method known as the discrete variable representation. Illustrative calculations are presented including ones for H 2, LiCN and the Ar-N2 Van der Waals molecule. A first principles ‘rotational’ spectrum of H 2D+ is computed using states up to J = 30. The transition intensities in this spectrum are reproduced accurately in a frozen dipole approximation but are poorly represented by models that involve approximating the wavefunction.
Subject
Pharmacology (medical),Complementary and alternative medicine,Pharmaceutical Science
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