✦ LIBER ✦

Accurate ab initio-based DMBE potential energy surface for HLi2(X 2A′) via scaling of the external correlation

✍ Scribed by Song, Yu-Zhi; Li, Yong-Qing; Gao, Shou-Bao; Meng, Qing-Tian

Book ID: 121570170
Publisher: Springer
Year: 2014
Tongue: English
Weight: 491 KB
Volume: 68
Category: Article
ISSN: 1434-6060
DOI: 10.1140/epjd/e2013-40440-7

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Accurate Potential Energy Surface for th

Accurate Potential Energy Surface for the 1 2 A′ State of NH 2 : Scaling of External Correlation Versus Extrapolation to the Complete Basis Set Limit †

✍ Li, Y. Q.; Varandas, A. J. C. 📂 Article 📅 2010 🏛 American Chemical Society 🌐 English ⚖ 776 KB

Ab initio potential energy surfaces for

Ab initio potential energy surfaces for studying the quenching of CH(A 2Δ) by H2(X 1Σg+)

✍ Alice Vegiri; Stavros C. Farantos 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 633 KB

The mechanism of electronic quenching of the A 2A state of CH by ground-state H, is qualitatively investigated by calculating the appropriate potential energy surfaces. It is shown that the appearance of an early potential barrier of 0.15 eV and of a late barrier of 0.6 eV on the potential energy su

Ab initio study of the potential energy

Ab initio study of the potential energy surfaces for the reaction N(4Su +CH(X 2IIr) → CN(X 2Σ+, A 2IIi + H(2Sg)

✍ M.T. Rayez; Ph. Halvick; J.C. Rayez; Ph. Millié; B. Lévy 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 987 KB

Quasi-ab initio dynamics: a test traject

Quasi-ab initio dynamics: a test trajectory study of the H+H2 reaction using energies and gradients based on scaling of the external correlation

✍ A.J.C. Varandas; P.E. Abreu 📂 Article 📅 1998 🏛 Elsevier Science 🌐 English ⚖ 243 KB

Accurate ab initio-based double many-bod

Accurate ab initio-based double many-body expansion adiabatic potential energy surface for the 22 A′ state of NH2 by extrapolation to the complete basis set limit

✍ Yong Q. Li; António J. C. Varandas 📂 Article 📅 2012 🏛 John Wiley and Sons 🌐 English ⚖ 228 KB

A reliable ab initio potential energy su

A reliable ab initio potential energy surface and vibrational states for the ground electronic state of HgH[sub 2](X [sup 1]Σ[sub g][sup +])

✍ Li, Hui; Xie, Daiqian; Guo, Hua 📂 Article 📅 2005 🏛 American Institute of Physics 🌐 English ⚖ 386 KB