✦ LIBER ✦

Calculation of the Potential Energy Surface for Intermolecular Amide Hydrogen Bonds Using Semiempirical and Ab Initio Methods

✍ Scribed by Adalsteinsson, Helgi; Maulitz, Andreas H.; Bruice, Thomas C.

Book ID: 120063741
Publisher: American Chemical Society
Year: 1996
Tongue: English
Weight: 226 KB
Volume: 118
Category: Article
ISSN: 0002-7863
DOI: 10.1021/ja954267n

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio calculations of the Ar-ethane

Ab initio calculations of the Ar-ethane intermolecular potential energy surface using bond function basis sets

✍ Zhang, Jian-Dong; Li, Shu-Jin; Tao, Fu-Ming 📂 Article 📅 2012 🏛 John Wiley and Sons 🌐 English ⚖ 675 KB

Notes on the use of bond functions for a

Notes on the use of bond functions for ab initio intermolecular energy calculations

✍ Fu-Ming Tao 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 312 KB

Intermolecular potential energy surface,

Intermolecular potential energy surface, microwave and infrared spectra of the Kr–CO2 complex from ab initio calculations

✍ Rong Chen; Hua Zhu; Daiqian Xie 📂 Article 📅 2011 🏛 Elsevier Science 🌐 English ⚖ 728 KB

Ab initio study of the stationary points

Ab initio study of the stationary points on the potential energy surface for the acetylene hydrogen-bonded tetramer

✍ Wagner B. De Almeida; Alan Hinchliffe; J. Simon Craw 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 511 KB

Effects of Intermolecular Hydrogen-Bondi

Effects of Intermolecular Hydrogen-Bonding Interactions on the Amide I Mode of N -Methylacetamide: Matrix-Isolation Infrared Studies and ab Initio Molecular Orbital Calculations

✍ Torii, Hajime; Tatsumi, Tomoaki; Kanazawa, Takanori; Tasumi, Mitsuo 📂 Article 📅 1998 🏛 American Chemical Society 🌐 English ⚖ 159 KB

The computation of the potential energy

The computation of the potential energy surface for H2 + OH → H2O + H using ab initio and density functional theory methods

✍ Branko S. Jursic 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 137 KB 👁 2 views

The reaction energy profile for H q OH ¬ H q H O was computed 2 2 using HF, MP2, MP4, QCISD, G1, G2, and G2MP2 ab initio methods. In addition, the Ž . B3LYP, B3P86, B3PW91, BLYP, BP291, and SVWN density functional theory DFT methods were also used. All the ab initio methods, with the exception of th