| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5382581 | Chemical Physics Letters | 2013 | 6 Pages |
Abstract
⺠Born-Oppenheimer molecular dynamics of liquid HCN was carried out. ⺠The structure of liquid HCN as well as polarization effects were investigated. ⺠Application of a 1-body energy decomposition scheme to calculate excitation energies. ⺠Small gas-to-liquid shifts of the peak positions in the spectrum are observed.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Hugo F.M.C. Martiniano, Benedito J. Costa Cabral,