Infrared spectra simulations require ab initio techniques to get reliable intensities. On the other hand, recent force fields can provide accurate molecular geometries and frequencies. Therefore, it is suggested that these new force fields could be used to simulate infrared spectra, dipole-moment su
Comparison of empirical and ab initio force fields for phosphine
β Scribed by J.L. Ducan; D.C. McKean
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 301 KB
- Volume
- 107
- Category
- Article
- ISSN
- 0022-2852
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The quartic force fields of BHs and BeH, have been computed ab initio using an augmented coupled cluster (CCSD(T) ) method and basis sets of spdf and spdfg quality. For BH,, the computed spectroscopic constauts are in very good agreement with recent experimental data, and definitively confirm misass
This article presents a new ab initio force field for the cofactors of bacterial photosynthesis, namely quinones and bacteriochlorophylls. The parameters has been designed to be suitable for molecular dynamics simulations of photosynthetic proteins by being compatible with the AMBER force field. To