✦ LIBER ✦

Ab initio calculation of intermolecular dispersion energy and induction energy of nitramide dimer

✍ Scribed by Hua-Jie Song; He-Ming Xiao; Hai-Shan Dong; Yi-Gang Huang; Xin-Ping Long; Yei-Peng Tang

Publisher: John Wiley and Sons
Year: 2010
Tongue: English
Weight: 386 KB
Volume: 22
Category: Article
ISSN: 0256-7660
DOI: 10.1002/cjoc.20040221132

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

An Ab Initio Calculation of the Low-Freq

An Ab Initio Calculation of the Low-Frequency Vibrational Energies of the HCl Dimer

✍ P.C. Gomez; P.R. Bunker; A. Karpfen; H. Lischka 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 354 KB

With the two $\mathrm{HCl}$ bond lengths held fixed at the monomer vibrational ground state value ( $r_{0}$ $=1.284 \dot{\AA})$ we have calculated a four-dimensional ab initio potential energy surface of the $\mathrm{HCl}$ dimer at 400 nuclear geometries covering energies within \(1000 \math

Estimates of the structure and dimerizat

Estimates of the structure and dimerization energy of polyacetylene from ab initio calculations on finite polyenes

✍ H. Guo; J. Paldus 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 242 KB 👁 2 views

## Ž . Ab initio calculations at the Hartree᎐Fock HF and the second-order Møller᎐Plesset Ž . MP2 levels are performed for finite polyenes C H to estimate the structure and 2 n 2 nq2 Ž . dimerization energy E of polyacetylene. The effect of electron correlation on the dim structure of finite polyen

Ab initio calculations on π-stacked thio

Ab initio calculations on π-stacked thiophene dimer, trimer, and tetramer: Structure, interaction energy, cooperative effects, and intermolecular electronic parameters

✍ Francisco Rodríguez-Ropero; Jordi Casanovas; Carlos Alemán 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 418 KB

## Abstract π‐Stacked complexes formed by two, three, and four thiophene rings have been investigated using __abinitio__ quantum mechanical calculations. The relative orientation between the rings was investigated for each complex by exploring the corresponding potential energy surface at the MP2/6

ChemInform Abstract: Stability and Fragm

ChemInform Abstract: Stability and Fragmentation of Protonated Helium Dimers from ab initio Calculations of Their Potential Energy Surfaces.

✍ I. BACCARELLI; F. A. GIANTURCO; F. SCHNEIDER 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 26 KB 👁 2 views

An ab initio potential energy surface an

An ab initio potential energy surface and vibrational energy levels of ZnH2

✍ Zheng Guo Huang; Lei Yu; Yu Mei Dai 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 315 KB

## Abstract A three‐dimensional potential energy surface of the electronic ground state of ZnH~2~ (${X}^1\sum \_g^ +$) molecule is constructed from more than 7500 __ab initio__ points calculated at the internally contracted multireference configuration interaction with the Davidson correction (icMR

An ab initio study of intermolecular int

An ab initio study of intermolecular interactions of nitromethane dimer and nitromethane trimer

✍ Jinshan Li; Feng Zhao; Fuqian Jing 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 205 KB

## Abstract Different geometries of nitromethane dimer and nitromethane trimer have been fully optimized employing the density functional theory B3LYP method and the 6‐31++G\*\* basis set. Three‐body interaction energy has been obtained with the __ab initio__ supermolecular approach at the levels o