✦ LIBER ✦

A group contribution method applied to electronic correlation energies of molecules

✍ Scribed by J.B. Moffat

Publisher: Elsevier Science
Year: 1973
Tongue: English
Weight: 590 KB
Volume: 15
Category: Article
ISSN: 0022-2860
DOI: 10.1016/0022-2860(73)80001-8

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

The electron correlation contribution to

The electron correlation contribution to the nuclear magnetic shielding tensor of the hydrogen molecule

✍ Dage Sundholm; Jürgen Gauss; Reinhart Ahlrichs 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 327 KB

The nuclear magnetic shielding tensor and the spin-rotation constant of the hydrogen molecule have been studied at the full configuration interaction level using a sequence of systematically enlarged basis sets which allow extrapolation to the basis set limit. The computed and experimental values fo

ChemInform Abstract: A Nonlinear Group C

ChemInform Abstract: A Nonlinear Group Contribution Method for Predicting the Free Energies of Inclusion Complexation of Organic Molecules with α- and β-Cyclodextrins.

✍ Takahiro Suzuki 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 27 KB 👁 2 views

## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable v

The tensor J8 contribution to the rotati

The tensor J8 contribution to the rotational energy of a tetrahedral molecule

✍ Irving Ozier 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 629 KB

Correlation energy contributions from lo

Correlation energy contributions from low-lying states to density functionals based on an electron gas with a gap

✍ Claudine Gutle; Andreas Savin; Joseph B. Krieger; Jiqiang Chen 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 117 KB

Orbitals having negative orbital energies in density functional theory define a space for generating correlated wave functions and contributions to the correlation energies. The most important contribution from such states comes from the valence orbitals, while the Rydberg orbitals make a much small

A New Group Contribution Method based on

A New Group Contribution Method based on Equation of State Parameters to Evaluate the Critical Properties of Simple and Complex Molecules

✍ José O. Valderrama; Víctor H. Alvarez 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 237 KB 👁 3 views

Image contributions to the Coulomb energ

Image contributions to the Coulomb energy of a quasi-2D electron gas

✍ O. Betbeder-Matibet; M. Combescot 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 336 KB