✦ LIBER ✦

Reaction field spectral shifts with semiempirical molecular orbital theory

✍ Scribed by Gregory J. Tawa; Richard L. Martin; Lawrence R. Pratt

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 197 KB
Volume: 64
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)64:2<143::aid-qua1>3.0.co;2-w

No coin nor oath required. For personal study only.

✦ Synopsis

A macroscopic solution polarization free-energy functional is combined with semiempirical molecular orbital theory to study shifts of electronic absorption energies for several molecules in solution. The present method requires calculation of the induced electrostatic potential on the van der Waals surface and this calculation is implemented in a new way. The combined method is tested by calculating absorption energy shifts for several molecules of standard interest. We find the physically reasonable result that there is a correlation between the absorption energy shift and the magnitude of the dipole moments of the initial and final states involved in the absorption transition.

📜 SIMILAR VOLUMES

Continuous medium theory for nonequilibr

Continuous medium theory for nonequilibrium solvation: II. Interaction energy between solute charge and reaction field and single-sphere model for spectral shift

✍ Xiang-Yuan Li; Ke-Xiang Fu; Quan Zhu; Min-Hua Shan 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 114 KB

On the basis of continuous medium theory, a model for evaluation of spectral shifts in solution has been developed in this work. The interaction energy between solute dipole and reaction field and the self-energy of the reaction field have been formulated through derivations. Applying the interactio

A Self-Consistent Field Molecular Orbita

A Self-Consistent Field Molecular Orbital Theory With “Intermediate Neglect of Differential Overlap”, Based on the Atomic Valence State Concept

✍ H. P. Figeys; P. Geerlings; C. van Alsenoy 📂 Article 📅 2010 🏛 Wiley (John Wiley & Sons) ⚖ 437 KB 👁 2 views

Gas-phase rate coefficients for the reac

Gas-phase rate coefficients for the reactions of O(3P), S(3P), Se(3P), and Te(3P) with alkenes: Application of perturbation frontier molecular orbital theory, correlations, and structure–activity relations (SARs)

✍ Christian Pfrang; Martin D. King; Carlos E. Canosa-Mas; Richard P. Wayne 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 158 KB

## Abstract The kinetics of the reactions of the atoms O(^3^P), S(^3^P), Se(^3^P), and Te(^3^P) with a series of alkenes are examined for correlations relating the logarithms of the rate coefficients to the energies of the highest occupied molecular orbitals (HOMOs) of the alkenes. These correlatio