𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Possible generalization of the optimized diatomics-in molecules theory: Further studies of the diatomic state mixing parameter adjustment

✍ Scribed by A. V. Zaitsevskii; A. V. Nemukhin; N. F. Stepanov

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
471 KB
Volume
17
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

A generalization of optimized diatomics‐in‐molecules method that provides an accurate treatment of overlap integrals is presented. The possibilities of the method to reproduce potential surfaces of the ^4^B~2~, ^2^B~2~, and ^2^A~1~ states of the H~3~ molecule are investigated. It is shown that satisfactory results can be achieved only for a single state under consideration, but not for the three states simultaneously.

📜 SIMILAR VOLUMES

On diatomic state mixing and treatment o
On diatomic state mixing and treatment of overlap in the diatomics-in-molecules theory
✍ A.V. Nemukhin; N.F. Stepanov 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 452 KB

The crucial problems of the diatomics-In-molcculcs method. i-e\_ dhtomic state mixing and treatment of over& are analyzed using the quartet states of 113 as an example-A Ned version of mixing is proposed and results of Illustrative calculations are discussed\_ 1. fntroduction C3IcuIations of potenti

A theoretical study of rare-gas diatomic
A theoretical study of rare-gas diatomic molecules with the generalized-gradient approximation to density functional theory
✍ David C. Patton; Mark R. Pederson 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 223 KB 👁 2 views

Three popular approximations to density functional theory are used to calculate equilibrium bond lengths, atomization energies, and vibrational frequencies of 10 rare-gas diatomic molecules. We investigated the results for the local density Ž . approximation LDA , the Perdew᎐Wang 91 generalized-grad

Prediction of spectroscopic constants fo
Prediction of spectroscopic constants for diatomic molecules in the ground and excited states using time-dependent density functional theory
✍ Chantal T. Falzon; Delano P. Chong; Feng Wang 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 544 KB

## Abstract Spectroscopic constants of the ground and next seven low‐lying excited states of diatomic molecules CO, N~2~, P~2~, and ScF were computed using the density functional theory SAOP/ATZP model, in conjunction with time‐dependent density functional theory (TD‐DFT) and a recently developed S