11-cis retinal torsion: A QTAIM and stress tensor analysis of the S1 excited state

作者：Maza, Julio R.; Jenkins, Samantha^*; Kirk, Steven R.

来源：Chemical Physics Letters, 2016, 652: 112-116.

DOI：10.1016/j.cplett.2016.04.051

• 2ND-ORDER PERTURBATION-THEORY
• CONICAL INTERSECTION
• MOLECULAR-DYNAMICS
• CHROMOPHORE MODEL
• PHOTOISOMERIZATION
• RHODOPSIN
• BASE
• PHOTOCYCLE

We investigate torsion about the C-11-C-12 bond mid-point for the S-1 state of 11-cis retinal, using a QTAIM and stress tensor analysis. The QTAIM and stress tensor responses to a torsion +/-alpha increase at a faster rate for the preferred direction of torsion though the CI seam. A QTAIM and stress tensor vector-based analysis provides an alternative way of characterising the asymmetry of the S-1 potential energy surface. In the vicinity of the CI seam the ellipticity epsilon attained minimum values. The application of this analysis to molecular rotary motors is briefly discussed.

• 出版日期2016-5-16
• 单位湖南师范大学