Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 129, Issue 22, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3020716
Keywords
eigenvalues and eigenfunctions; organic compounds; SCF calculations; vibrational states
Funding
- French Centre National de la Recherche Scientifique ( CNRS ) [NT05-3_42315]
- Deutsche Forschungsgemeinschaft
Ask authors/readers for more resources
A theoretical study of the vibrational spectrum of the CHF3 molecule is carried out with the aid of the multiconfiguration time-dependent Hartree (MCTDH) algorithm. In order to obtain the eigenvalues and the eigenstates, recent developments in the MCTDH improved relaxation method in a block form are exploited. Around 80 eigenvalues are reported, which are converged with a very high accuracy. The results obtained with our study are compared with those of a previous work using the wave operator sorting algorithm approach. The present investigation exemplifies the robustness and the accuracy of the improved relaxation method.
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