Computation of vibrational energy levels and eigenstates of fluoroform using the multiconfiguration time-dependent Hartree method

被引：123

作者：

Doriol, Loic Joubert ^{[1
]}

Gatti, Fabien ^{[1
]}

Iung, Christophe ^{[1
]}

Meyer, Hans-Dieter ^{[2
]}

机构：

[1] Univ Montpellier 2, CTMM, CC 1501, Inst Charles Gerhardt,UMR 5253, F-34095 Montpellier 05, France

[2] Heidelberg Univ, D-69120 Heidelberg, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2008年 / 129卷 / 22期

关键词：

eigenvalues and eigenfunctions; organic compounds; SCF calculations; vibrational states;

D O I：

10.1063/1.3020716

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页数：9

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