Transferable Tight-Binding Potential for Hydrocarbons

Yang Wang; C. H. Mak

Home/Archive/arXiv

arXiv · chem-ph/9410002

Transferable Tight-Binding Potential for Hydrocarbons

Yang Wang·C. H. Mak

View original source ↗Read source document ↗Export metadata ↓

Abstract

A transferable tight-binding potential has been constructed for heteroatomic systems containing carbon and hydrogen. The electronic degree of freedom is treated explicitly in this potential using a small set of transferable parameters which has been fitted to small hydrocarbons and radicals. Transferability to other higher hydrocarbons were tested by comparison with ab initio calculations and experimental data. The potential can correctly reproduce changes in the electronic configuration as a function of the local bonding geometry around each carbon atom. This type of potential is well suited for computer simulations of covalently bonded systems in both gas-phase and condensed-phase systems.

Explore related subjects

chem-ph physics.chem-ph

Keep this discovery

Explore connections, maps & timelines

BibTeX RIS

Yang Wang, C. H. Mak. 1994-10-16. Transferable Tight-Binding Potential for Hydrocarbons. https://arxiv.org/abs/chem-ph/9410002

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

arXiv1998

A local anharmonic treatment of vibrations of methane

The stretching and bending vibrations of methane are studied in a local anharmonic model of molecular vibrations. The use of symmetry-adapted operators reduces the eigenvalue problem to block diagonal form. For the 44 observed energies we obtain a fit with a standard deviation of 0.81 cm$^{-1}$ (and a r.m.s. deviation of 1.16 cm$^{-1}$).

chem-ph↗

arXiv1998

Two-Color Coherent Photodissociation of Nitrogen Oxide in Intense Laser Fields

A simple one-dimensional semi-classical model with a Morse potential is used to investigate the possibility of two-color infrared multi-photon dissociation of vibrationally excited nitrogen oxide. The amplitude ratio effects and adiabatic effects are investigated. Some initial states are found to have thresholds smaller than expected from single-mode considerations and multiple thresholds exist for initial states up to 32. PACS: 42.50.Hz

chem-ph↗

arXiv1997

Binary Assignments of Amino Acids from Pattern Conservation

We develop a simple optimization procedure for assigning binary values to the amino acids. The binary values are determined by a maximization of the degree of pattern conservation in groups of closely related protein sequences. The maximization is carried out at fixed composition. For compositions approximately corresponding to an equipartition of the residues, the optimal encoding is found to be strongly correlated with hydrophobicity. The stability of the procedure is demonstrated. Our calculations are based upon sequences in the SWISS-PROT database.

chem-ph↗