𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The ground state potential of the beryllium dimer

✍ Scribed by J. Stärck; W. Meyer

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
403 KB
Volume
258
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

An ab initio X leg Be 2 ground state potential is determined from all-electron SCF/valence-shell MR-CI calculations which account for core-valence correlation by an effective core polarization potential. The position of the minimum is found at R e = 4.627 bohr in full agreement with experiment and the dissociation energy is obtained to D e = 4.068 m E h (893 cm-l), significantly larger than the experimental estimate of D e = 790_ 30 cm-t. AGI/2 is calculated from an analytical form of the potential to be 218.4 cm-l, in slight variance with the observed value of 223.8 cm-1. Discrepancies below 10 cm-1 remain with the observed (less accurate) higher vibrational spacings. The deep inner minimum is shown to be related to chemical binding from interaction with a promoted configuration of spin-paired 3p atoms.

📜 SIMILAR VOLUMES

The beryllium dimer potential
The beryllium dimer potential
✍ G.A. Petersson; William A. Shirley 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 530 KB

The convergence of ab initio calculations of the beryllium dimer potential is examined with several basis sets and orders of perturbation theory. When the atomic pair natural orbital basis set calculations are extrapolated to the complete basis set and full CI limits, the calculated parameters: R,=2

The ground state potential energy surfac
The ground state potential energy surface of methyl fluoride dimer
✍ Ahmed A. Hasanein 📂 Article 📅 1984 🏛 John Wiley and Sons 🌐 English ⚖ 524 KB

Potential energy surface for methyl fluoride dimer has been studied theoretically with ab initio molecular orbital method, using a 4-31G basis set. Dimer dissociation energies, Mulliken electronic populations, and dipole moments were obtained.

On the ground-state properties of the ge
On the ground-state properties of the germanium dimer
✍ Gianfranco Pacchioni 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 218 KB

A theoretical evafuation of the bond length, vibrational frequency and dissociation energy of the Ge2 molecule is reported. The effective core-potential Hartree-Fork cakulations foltoncd by estcnsive Cl give the following v~~Iucs: Re = 4.60 bohr. we = 217 cm-l. Dp = 254 eV. Thcsc values arc discusse

The H2O++ Ground State Potential Energy
The H2O++ Ground State Potential Energy Surface
✍ P.R. Bunker; Ota Bludsky; Per Jensen; S.S. Wesolowski; T.J. Van Huis; Y. Yamaguc 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 97 KB

At the correlation-consistent polarized-valence quadruple-zeta complete active space self-consistent field second-order configuration interaction level of ab initio theory (cc-pVQZ CASSCF-SOCI), we calculated 129 points on the ground electronic state potential energy surface of the water dication H(

Intruder states in multireference pertur
Intruder states in multireference perturbation theory: The ground state of manganese dimer
✍ Cristopher Camacho; Henryk A. Witek; Shigeyoshi Yamamoto 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 520 KB

## Abstract A detailed analysis of a severe intruder state problem in the multistate multireference perturbation theory (MS‐MRPT) calculations on the ground state of manganese dimer is presented. An enormous number of detected intruder states (> 5000) do not permit finding even an approximate shape