𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Accurate ab initio predictions of the dissociation energy and heat of formation of first-row hydrides

✍ Scribed by J.M.L. Martin; J.P. François; R. Gijbels

Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
389 KB
Volume
163
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

An ab initio study of the structure, dis
An ab initio study of the structure, dissociation energy, and heat of formation of Na2S
✍ Yongfang Zhao; Tingkun Gu; Soufu Pan; Jing Sun 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 148 KB 👁 1 views

The equilibrium geometries and fundamental frequencies of Na S are calculated at HF, 2 Ž . Ž . Ž . MP2 FC, FU , and MP3 with the 6-31G d basis set and at HF and MP2 FC, FU with the Ž . Ž . Ž . 6-31G d basis set, respectively. The total energy at MP2 FU r6-31G d -optimized Ž . Ž . Ž . geometry is com

Ab initio studies of chemical equilibria
Ab initio studies of chemical equilibria. Equilibria containing first row hydrides AH2, AH3, and AH4 and their positive ions
✍ Vladimir Kellö; Miroslav Urban; Petr Čársky; Zdeněk Slanina 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 383 KB

Equilibrium constants were calculated for fourteen simple reactions involving AH\*, AH3, and A\_% fust row hydrides and their positive ions\_ Except for the "experimental" correlation energies used, the theoretical approach is entirely nonempki-Cal in character. The results suggest that if the corre

Heats of formation of higher fullerenes
Heats of formation of higher fullerenes from ab initio Hartree—Fock and correlation energy functional calculations
✍ Jerzy Cioslowski 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 374 KB

Standard enthalpies of formation of higher fullerenes are predicted from the corresponding HF/DZP and LYP/DZP total energies, calculated at the optimized MNDO geometries, using fullerene interconversion reactions. Without exception, the higher fullerenes are found to be more stable than CeO on a per

Thermochemical data from ab initio calcu
Thermochemical data from ab initio calculations. II. Total correlation energies, Schrödinger energies, and theoretical heats of formation
✍ Dieter Cremer 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 986 KB

## Abstract Bond correlation energies ϵ(XY) have been derived by partitioning second‐order Rayleigh–Schrödinger–Møller–Plesset (RSMP) correlation energies. Values of ϵ(XY) depend on the type of bonding between atoms X and Y. They can be considered as comprising correlation energies of bond, lone, a