Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 125, Issue 9, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.2234480
Keywords
-
Ask authors/readers for more resources
We use a contracted basis+Lanczos eigensolver approach to compute vinylidene-like vibrational states of the acetylene-vinylidene system. To overcome problems caused by loss of orthogonality of the Lanczos vectors we reorthogonalize Lanczos vector and use a coupled two-term approach. The calculations are done in CC-HH diatom-diatom Jacobi coordinates which make it easy to compute states one irreducible representation at a time. The most costly parts of the calculation are parallelized and scale well. We estimate that the vinylidene energies we compute are converged to similar to 1 cm(-1).
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available