Rotation–vibration interactions in (HF)2. I. Using parallel supercomputers to calculate rotation–vibration energy levels

Autor:	Xudong T. Wu, Anne B. McCoy, Edward F. Hayes
Rok vydání:	1999
Předmět:	Vibration Physics Lanczos resampling Quantum mechanics Bound state General Physics and Astronomy Physical and Theoretical Chemistry Wave equation Wave function Rotation (mathematics) Eigenvalues and eigenvectors Parity bit
Zdroj:	The Journal of Chemical Physics. 110:2354-2364
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.477971
Popis:	An algorithm for calculating rotation–vibrational energy levels and wave functions for AB–CD tetra-atomic systems is presented. By transforming the wave equation into a large sparse eigenvalue problem, we can take advantage of the implicitly restarted Lanczos method developed by Sorensen and co-workers. The algorithm has been applied to calculations of the lowest 40 bound states of (HF)2, (DF)2 and HF⋅DF with even and odd parities. The lowest 40 energies and corresponding wave functions for (HF)2 with J=0 and even parity can be calculated in 10.5 minutes on 126 processors of a CRAY T3E. The resulting energy levels are found to be in excellent agreement with the previously reported values of Zhang, et al. [J. Chem. Phys. 102, 2315 (1995)].
Databáze:	OpenAIRE
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