𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Valence states and a universal potential energy curve for covalent and ionic bonds

✍ Scribed by László von Szentpály

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
425 KB
Volume
245
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

The relations between the diatomic spectroscopic constants and a novel parameter Dvs, the valence state dissociation energy, are investigated. An energy scaling by Dvs, instead of the spectroscopic D e, allows the formulation of a universal three-parameter valence state potential energy curve (VS-PEC). The second and higher derivatives at the equilibrium 2 distance, R e, are simple functions of a valence state parameter z = keRe/Dv s. The analysis of the VS-PECs of 25 single and multiple bonded molecules covering the whole range of polarity reveals a far greater similarity near the minimum than previously reported. In comparison with the Morse and Rydberg potentials, the accuracy of the calculated vibration-rotation coupling and anharmonicity constants is improved by an order of magnitude.

📜 SIMILAR VOLUMES

Potential energy curves for the ground a
Potential energy curves for the ground and excited states of alh+
✍ Martyn F. Guest; David M. Hirst 📂 Article 📅 1981 🏛 Elsevier Science 🌐 English ⚖ 394 KB

PotentA energy curves for low-lying doublet states of AlH+ dlssociatmg to Ai+ + H, Al+(3P) f H, Ai+ f Hand Al(\*P) + H+ have been detemuned by ab mitt0 confiiatton interaction calculations. Tbe B' \*E+ state is predicted to be bound with a bond length of 2.06 A. Shallow muum are found for 4 \*Z+ and

Potential energy curves for the X0+ and
Potential energy curves for the X0+ and A0+ states of BiF
✍ A.J. Ross; R. Bacis; J. D'Incan; C. Effantin; B. Koffend; A. Topouzkhanian; J. V 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 541 KB

From a low-resolution spectrum of the AO+ -+X0+ emission of BiF, in which bandheads were clearly visible but the rotational structure remained unresolved, we have extended the potential energy curves for the X and A states up to v= 36 and 25 respectively. From intensity data, we observe the pattern

The valence-bond scf (VB SCF) method.: S
The valence-bond scf (VB SCF) method.: Synopsis of theory and test calculation of oh potential energy curve
✍ J.H. Van Lenthe; G.G. Balint-Kurti 📂 Article 📅 1980 🏛 Elsevier Science 🌐 English ⚖ 462 KB

It IS sho-.vn how the orbltals m a comFleteIy general multwtructure valence-bond wavefunctIon ma) be optunlsed, usmg the generahsed Enlloum theorem. The resulting VB SCF method IS a powerful generahsatlon of the hIC SCF method, to permit the use of non-orthogonal orbltals. Some test cakularlons on O

Spectroscopic Properties and Potential E
Spectroscopic Properties and Potential Energy Curves for 30 Electronic States of ReH
✍ D.G. Dai; K. Balasubramanian 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 574 KB

Spectroscopic constants and potential energy curves of 30 electronic states of the diatomic \(\mathrm{ReH}\) are computed using complete active space multiconfiguration self-consistent field followed by first-order configuration interaction (CI) and multireference singles + doubles \(\mathrm{CI}\) c