✦ LIBER ✦

Existence of a bound state for the three-dimensional IHI molecule on a purely repulsive potential energy surface

✍ Scribed by D.C. Clary; J.N.L. Connor

Publisher: Elsevier Science
Year: 1983
Tongue: English
Weight: 299 KB
Volume: 94
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(83)87215-7

No coin nor oath required. For personal study only.

✦ Synopsis

1982 V.tnrition.d calculations for the three-dmaensional IHI sqsrcm, using a purely repulsiwz porenrial ener_q surface. shoa that one bound 1111 energy lebel exists which is stable to dissociation into I+ HI.

📜 SIMILAR VOLUMES

A Refined Potential Energy Surface for t

A Refined Potential Energy Surface for the Electronic Ground State of the Water Molecule

✍ P. Jensen; S.A. Tashkun; V.G. Tyuterev 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 949 KB

We report here an optimization of the parameters in an analytical representation of the potential energy function for the electronic ground state of the water molecule on the basis of experimental data. The calculations are carried out with the MORBID (Morse Oscillator Rigid Bender Internal Dynamics

A computer program to calculate the tota

A computer program to calculate the total energy absorption cross-section for the photodissociation of a diatomic molecule arising from a bound state → repulsive state transition using time dependent quantum dynamical methods

✍ Gabriel G. Balint-Kurti; Steven P. Mort; C. Clay Marston 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 616 KB

The effect of density-gradient correctio

The effect of density-gradient corrections for a molecule-surface potential energy surface. Slab calculations on Cu(100)c(2x2)-CO

✍ P.H.T. Philipsen; G. te Velde; E.J. Baerends 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 487 KB

We have performed slab calculations on the periodic adsorption, with a coverage 0 = 0.5, of CO on the Cu( 100) surface. Using nonlocal corrections to the local density approximation (LDA), the calculated chemisorption energy is 0.7 eV, and the top site is slightly preferred over the hollow site. The

Dynamics of the 18O + 16O2(υ=0) exchange

Dynamics of the 18O + 16O2(υ=0) exchange reaction on a new potential energy surface for ground-state ozone

✍ A.J.C. Varandas; J.N. Murrell 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 443 KB

A quasxlassical traJectory study of the thcrmoneutral isotopic o\ygcn exchange reaction was made usmg a recently rcported potentnl cncrgy surface for the ground state of ozone. The calcubtcd macroscopic rPlc constsnls show an Improvcmcnt over the previous quasiclassical results when compared Hilth t

Decomposition pathways of carbonofluoroc

Decomposition pathways of carbonofluorochloridic acid on the ground-state potential energy surface and its implication for a design strategy for alternative halocarbons

✍ J.S. Francisco 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 359 KB

Ab initio molecular orbital calculations have been used to explore decomposition pathways of carbonofluorochloridic acid, FC(O)OCl. Results from this study suggest that the isolated FC (0)OCl molecule IS a stable species with respect to unimolecular dissociation. Transition states and barriers from