New efficient algorithm for the calculation of energy levels of AB(3) type molecules

作者：Nikitin Andrei V^*

来源：Molecular Physics, 2011, 109(3): 483-492.

DOI：10.1080/00268976.2010.531297

• symmetric-top molecules
• variational calculation
• irreducible tensor
• finite basis representation
• vibration energy levels

This paper illustrates a method for the construction of a symmetry-adapted contracted angular basis set for AB(3) molecules. Simple formulas that use this basis set for calculations of the angular matrix elements of the kinetic energy (KE) operator and angular matrix elements of potential energy surface (PES) are reported. The efficient recursive algorithm based on the tensorial formalism is used for the calculation of vibrational matrix elements. The symmetric form of vibration KE operators without the sin(q)(-2) type singularity is applied. A good basis set convergence for the calculations of vibrational levels of the PH3 molecule is demonstrated.

• 出版日期2011