## 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
On the evaluation of cartesian symmetry coordinates in molecular vibrations
β 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.
π SIMILAR VOLUMES
## 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
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
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.
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