Electrostatic interaction energies of independent aspherical atoms in molecules
β Scribed by S.G. Wang; W.H.E. Schwarz; H.L. Lin
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 584 KB
- Volume
- 180
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract The exact representation of the molecular density by means of atomic expansions, consisting in spherical harmonics times analytical radial factors, is employed for the calculation of electrostatic potentials, fields, and forces. The resulting procedure is equivalent to an atomic multipo
The formstion of Xa0t'I.l and N32 (A \*XG. B 'II,) it1 sodittttt v.tpottr [= 1Cl14-10'" cm-") irradktted b?\_ 3 IX d?\_e laser tuned IO the 1) lines 11.1s been studied. The density of ewited dtotns ~3s detertnined by ntemtren~entsof the relathe Jbsorption of 3 2P-3 'D transitions. These, together u
## Abstract Accurate and fast evaluation of electrostatic interactions in molecular systems is still one of the most challenging tasks in the rapidly advancing field of macromolecular chemistry, including molecular recognition, protein modeling and drug design. One of the most convenient and accura
## Abstract We have investigated the convergence of third order correlation energy within the hierarchies of correlation consistent basis sets for helium, neon, and water, and for three stationary points of hydrogen peroxide. This analysis confirms that singlet pair energies converge much slower th