✦ LIBER ✦
Vibrational energy levels of formaldehyde calculated from an internal coordinate hamiltonian using the Lanczos algorithm
✍ Scribed by André McNichols; Tucker Carrington Jr.
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 645 KB
- Volume
- 202
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
By choosing the discrete points associated with basis functions which compactly represent vibrational wavefunctions, but yield a sparse Hamiltonian matrix with a well-defined, easily exploitable structure, WC are able to apply Lanczos' algorithm efficiently to compute the lowest eigenvalues of variational matrices as large as 1000000~ 1000000 to obtain many vibrational states. We use an exact kinetic energy operator in bond angle-bond length coordinates to calculate energy levels of formaldehyde.