✦ LIBER ✦

A Self-Starting Method for Obtaining Analytic Potential-Energy Surfaces from ab Initio Electronic Structure Calculations

✍ Scribed by Agrawal, P. M.; Malshe, M.; Narulkar, R.; Raff, L. M.; Hagan, M.; Bukkapatnum, S.; Komanduri, R.

Book ID: 127123700
Publisher: American Chemical Society
Year: 2009
Tongue: English
Weight: 240 KB
Volume: 113
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp8085232

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

A general method for constructing multid

A general method for constructing multidimensional molecular potential energy surfaces from ab initio calculations

✍ Ho, Tak-San; Rabitz, Herschel 📂 Article 📅 1996 🏛 American Institute of Physics 🌐 English ⚖ 792 KB

A new potential energy surface for the w

A new potential energy surface for the water dimer obtained from separate fits of ab initio electrostatic, induction, dispersion and exchange energy contributions

✍ Torheyden, Martin; Jansen, Georg 📂 Article 📅 2006 🏛 Taylor and Francis Group 🌐 English ⚖ 742 KB

Ab initio ro-vibrational Hamiltonian in

Ab initio ro-vibrational Hamiltonian in irreducible tensor formalism: a method for computing energy levels from potential energy surfaces for symmetric-top molecules

✍ Rey, M.; Nikitin, A.V.; Tyuterev, Vl.G. 📂 Article 📅 2010 🏛 Taylor and Francis Group 🌐 English ⚖ 244 KB

Global analytical potential energy surfa

Global analytical potential energy surfaces for HO[sub 2](X̃ [sup 2]A[sup ʺ]) based on high-level ab initio calculations

✍ Xie, Daiqian; Xu, Chuanxiu; Ho, Tak-San; Rabitz, Herschel; Lendvay, György; Lin 📂 Article 📅 2007 🏛 American Institute of Physics 🌐 English ⚖ 504 KB

Automatic potential energy surface gener

Automatic potential energy surface generation directly from ab initio calculations using Shepard interpolation: A test calculation for the H[sub 2]+H system

✍ Ishida, Toshimasa; Schatz, George C. 📂 Article 📅 1997 🏛 American Institute of Physics 🌐 English ⚖ 512 KB

Potential Surface at the Reorganized Sta

Potential Surface at the Reorganized State and Inner-Sphere Reorganization Energy for Diatomic Molecules in Gaseous Phase Electron-Transfer Processes from ab Initio Calculations

✍ Bu, Yuxiang; Song, Xinyu 📂 Article 📅 1994 🏛 American Chemical Society 🌐 English ⚖ 378 KB