𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Newton trajectories for finding stationary points on molecular potential energy surfaces

✍ Scribed by Yuli Liu; Steven K. Burger; Paul W. Ayers

Book ID
106420011
Publisher
Springer
Year
2011
Tongue
English
Weight
896 KB
Volume
49
Category
Article
ISSN
0259-9791

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

An empirically adjusted Newton–Raphson a
An empirically adjusted Newton–Raphson algorithm for finding local minima on molecular potential energy surfaces
✍ John F. Stanton; David E. Bernholdt πŸ“‚ Article πŸ“… 1990 πŸ› John Wiley and Sons 🌐 English βš– 557 KB

A simple extension of the Newton-Raphson method is proposed that approximately accounts for anharmonicity in bond-stretching coordinates. By modeling each bonded distance in a polyatomic molecule as a Morse oscillator with no anharmonic stretch-stretch or stretch-bend coupling, a multiplicative corr

Stationary points on the potential energ
Stationary points on the potential energy surface of (C2H2)3
✍ Richard G.A. Bone; Christopher W. Murray; Roger D. Amos; Nicholas C. Handy πŸ“‚ Article πŸ“… 1989 πŸ› Elsevier Science 🌐 English βš– 667 KB

A study of stationary points of interest on the surface of (CsHs)s in presented. Reported observations of splittings of lines in the infrared spectrum of the acetylene trimer suggest strongly that there are several conformations of interest that need to be identified. It is confirmed by ab initio ca

A reduced-restricted-quasi-Newton-Raphso
A reduced-restricted-quasi-Newton-Raphson method for locating and optimizing energy crossing points between two potential energy surfaces
✍ Anglada, Josep Maria; Bofill, Josep Maria πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 193 KB πŸ‘ 1 views

We present a method for the location and optimization of an intersection energy point between two potential energy surfaces. The procedure directly optimizes the excited state energy using a quasi-Newton᎐Raphson method coupled with a restricted step algorithm. A linear transformation is also used fo