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A converged full-dimensional calculation of the vibrational energy levels of (HF)2

โœ Scribed by William C. Necoechea; Donald G. Truhlar

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
628 KB
Volume
224
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

Converged nine-dimensional vibrational eigenvalue calculations are reported for forty energy levels of (HF), for the case of zero total angular momentum. The effect of H-F stretching motions on the van der Waals bound states is assessed by comparing the results to seven-dimensional calculations in which the monomer stretches are frozen. Coupling to the HF monomer stretches increases the tunneling splitting by a factor of 3.7, and it changes some of the other excitation energies by up to 4 cm-'.

๐Ÿ“œ SIMILAR VOLUMES

A converged full-dimensional calculation
A converged full-dimensional calculation of the vibrational energy levels of (HF)2: Chem. Phys. Letters 224 (1994) 297
โœ W.C. Necoechea; D.G. Truhlar ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 141 KB

On p. 229, on top of the left column, the phrase which reads: "the number of nodes used for the results presented here was lo-12" should instead read "the number of nodes used for the results presented here was 5-7". On p. 302, Section 5, the phrase "a similar potential energy surface" should read "

A General Variational Algorithm to Calcu
A General Variational Algorithm to Calculate Vibrational Energy Levels of Tetraatomic Molecules
โœ Hua-Gen Yu; James T. Muckerman ๐Ÿ“‚ Article ๐Ÿ“… 2002 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 192 KB

A general variational method for calculating vibrational energy levels of tetraatomic molecules is presented. The quantum mechanical Hamiltonian of the system is expressed in a set of coordinates defined by three orthogonalized vectors in the bodyfixed frame without any dynamical approximation. The