𝔖 Bobbio Scriptorium
✦   LIBER   ✦

On the evaluation of cartesian symmetry coordinates in molecular vibrations

✍ Scribed by M. Gussoni; G. Dellepiane


Publisher
Elsevier Science
Year
1971
Tongue
English
Weight
191 KB
Volume
10
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Transfer of molecular property tensors i
✍ Bou?, Petr; SopkovοΏ½, Jana; BednοΏ½rovοΏ½, Lucie; Malo?, Petr; Keiderling, Timothy A. πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 226 KB πŸ‘ 1 views

## Ε½ . A direct transfer of Cartesian molecular force fields FF and electric property tensors is tested on model systems and compared to transfer in internal coordinates with an aim to improve simulation of vibrational spectra for larger molecules. This Cartesian transformation can be implemented

A comparative study of molecular dynamic
✍ Sang-Ho Lee; Kim Palmo; Samuel Krimm πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 239 KB πŸ‘ 1 views

## Abstract The stability of a general molecular dynamics (MD) integration scheme is examined for simulations in generalized (internal plus external) coordinates (GCs). An analytic expression is derived for the local error in energy during each integration time step. This shows that the explicit de

On the Elimination of Spurious Modes in
✍ A. Frank; R. Lemus; F. PΓ©rez-Bernal; R. Bijker πŸ“‚ Article πŸ“… 1999 πŸ› Elsevier Science 🌐 English βš– 77 KB

Spurious states arise naturally in the description of molecular vibrational excitations. In the harmonic approximation such states can be projected out from the physical space exactly. This is in general not the case when anharmonic interactions are considered. We show that within the framework of t

On the evaluation of matrix elements of
✍ L.G. Vanquickenborne; A. Ceulemans πŸ“‚ Article πŸ“… 1980 πŸ› Elsevier Science 🌐 English βš– 209 KB

A general algebraic theorem IS presented to calculate the matrLz elements of symmetry operators m a bassls of determlnantal wavefunctlons. It IS also shown how the matrix elements of complementary open-shell wavefunctions are related to each other.

Note on the role of vibrational modes in
✍ R. L. Gordon πŸ“‚ Article πŸ“… 1988 πŸ› John Wiley and Sons 🌐 English βš– 512 KB

A simple application of a readily available quantum chemistry program (AMPAC) permits an illuminating presentation of the role of vibrational modes in electronic transitions. A direct comparison of modal surfaces for different electronic states of the same molecule can be made by using a perspective