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ABSTRACT In this work, we propose an algorithm for calculating the matrix elements of the kinetic energy operator for tetrahedral molecules. This algorithm uses the dependent six-angle coordinates (6A) and… Click to show full abstract
ABSTRACT In this work, we propose an algorithm for calculating the matrix elements of the kinetic energy operator for tetrahedral molecules. This algorithm uses the dependent six-angle coordinates (6A) and takes into account the full symmetry of molecules. Unlike A.V. Nikitin, M. Rey, and Vl. G. Tyuterev who operate with the kinetic energy operator only in Radau orthogonal coordinates, we consider a general case. The matrix elements are shown to be a sum of products of one-dimensional integrals.
Keywords:
matrix elements;
operator tetrahedral;
kinetic energy;
energy operator
Journal Title: Molecular Physics
Year Published: 2018
Link to full text (if available)
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Journal Title: Molecular Physics
Year Published: 2018
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!