Computation of vibrational energy levels and eigenstates of fluoroform using the multiconfiguration time-dependent Hartree method.
A theoretical study of the vibrational spectrum of the CHF(3) 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.
Doriol
Loïc Joubert
LJ
CTMM, Institut Charles Gerhardt, UMR 5253, CC 1501, Universite Montpellier II, F-34095 Montpellier Cedex 05, France. joubert.doriol.loic@wanadoo.fr
Gatti
Fabien
F
Iung
Christophe
C
Meyer
Hans-Dieter
HD