We present a method for analyzing the curvature (second derivatives) of the conical intersection hyperline at an optimized critical point. Our method uses the projected Hessians of the degenerate states after elimination of the two branching space coordinates, and is equivalent to a frequency calculation on a single Born-Oppenheimer potential-energy surface. Based on the projected Hessians, we ...

Heterolytic bond scission is a staple of chemical reactions. While qualitative and quantitative models exist for understanding the thermal heterolysis of carbon-leaving group (C-LG) bonds, no general models connect structure to reactivity for heterolysis in the excited state. CASSCF conical intersection searches were performed to investigate representative systems that undergo photoheterolysis ...

Looking into temporal dynamics of the reactive flux that is precisely located at the well-characterized conical intersection has been one of chemists' longstanding goals. We report here real-time nonadiabatic bifurcation dynamics in the S-CH3 bond predissociation of thioanisole (C6H5SCH3) in the first electronically excited state (S1). It is found that two distinct adiabatic and nonadiabatic re...

A recent paper (Phys. Rev. Lett. 109, 173201, 2012) has introduced the concept of vibrational conical intersections as a potential source of ultrafast vibrational relaxation, using the coupling between high-frequency OH modes and low-frequency intramolecular hydrogen bonding modes of malonaldehyde as an example. Here, the question is addressed whether such conical intersections may also appear ...

The geometry of a collector is one of the important factors that can increase the incident radiation on the collector surface. In the present study, the incident radiation for a stationary collector with cone geometry, i.e. a conical collector, is theoretically and experimentally investigated. This type of collector is always stable and does not need a fixture to install. Moreover, it has a...

The output of a piezoelectric nanogenerator based on ZnO nanowire is largely affected by the shape of nanowire. In order to obtain mechanically stable nanogenerator with high performance, the investigation of mechanical and electrical characteristics related to the nanowires and materials used in nanogenerators are of great interest and significance. This paper presents the various behavior of ...

Conical intersection seam comprised of crossing surfaces of two lowest excited states of dimethyl sulfide (DMS) has been directly accessed by the one-photon excitation from the ground equilibrium state. Since the S-C bond rupture takes place promptly, the molecular structure on the excited state effectively belongs to C(S) symmetry. Namely, excited states of 1(1)B1 and 1(1)A2 in C(2)V become 1(...

We describe observations of various transverse instabilities that occur when two laser beams intersect in nonlinear optical liquids. Patterns that we observe include two types of conical emission and the generation of a linear array of spots. These results can be understood in terms of the physical processes of self-diffraction, two-beam-excited conical emission, and seeded modulational instabi...

A “dry” conical soap film on a cubical frame is not stable. Recent experimental evidence seems to indicate that adding liquid to form Plateau borders stabilizes the conical film, perhaps to arbitrarily low liquid fractions. This paper presents numerical simulation evidence that the the wet cone is unstable for low enough liquid fraction, with the critical liquid fraction being about 0.000278.