𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Full Dimensional Quantum Calculations of Vibrational Energies of H5O+2.

✍ Scribed by Xinchuan Huang; Hyung Min Cho; Stuart Carter; Lars Ojamae; Joel M. Bowman; Sherwin J. Singer

Publisher
John Wiley and Sons
Year
2003
Weight
51 KB
Volume
34
Category
Article
ISSN
0931-7597

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

A converged full-dimensional calculation
A converged full-dimensional calculation of the vibrational energy levels of (HF)2
✍ William C. Necoechea; Donald G. Truhlar πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 628 KB

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 w

Reduced dimensionality quantum calculati
Reduced dimensionality quantum calculations of resonances in H + H2
✍ Joel M. Bowman πŸ“‚ Article πŸ“… 1986 πŸ› Elsevier Science 🌐 English βš– 406 KB

## Reduced dimensionality quantum reaction probabilities are reported for the H + H, reaction using the ab initio potenttal surface of Liu, Siegbahn, Truhlar and Horowitz. Resonances are found for the ground and first two excited adiabatic bending states of H,. Comparison of the resonance energies

A converged full-dimensional calculation
A converged full-dimensional calculation of the vibrational energy levels of (HF)2: Chem. Phys. Letters 224 (1994) 297
✍ W.C. Necoechea; D.G. Truhlar πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 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 "

Test of the adiabatic approximation for
Test of the adiabatic approximation for vibrational energies of H2O
✍ Hubert Romanowski; Joel M. Bowman πŸ“‚ Article πŸ“… 1984 πŸ› Elsevier Science 🌐 English βš– 404 KB

The adiabatic approximation for vibrational energies of three-mode IlaO is tested against accurate vibratiowl selfconststcnt field plus configuration interaction calculations. As formulated and applied in normal coordinates, the approxh is to couple the two high-frequency stretching modes exactly fo

A fully three-dimensional finite element
A fully three-dimensional finite element method calculation for the vibrational levels of H2O and D2O
✍ J. J. Soares Neto; Jan Linderberg πŸ“‚ Article πŸ“… 1991 πŸ› John Wiley and Sons 🌐 English βš– 551 KB

## Abstract A finite element method approach for solving the three‐dimensional SchrΓΆdinger equation expressed in hyperspherical coordinates is applied to the calculation of rovibrational states of H~2~O and D~2~O. Comparisons to experimental values and other theoretical calculations are offered.