Neutral triarylmethanes exhibit intramolecular exciplex formation, self-reversible mechanochromism, and aggregation induced/viscosity-dependent emission and sense water in organic solvents.

The global ground and first three excited electronic state adiabatic as well as the corresponding quasidiabatic potential energy surfaces is reported as a function of nuclear geometries in the Jacobi coordinates (R→,r→,γ) using Dunning's cc-pVTZ basis set at the internally contracted multi-reference (single and double) configuration interaction level of accuracy. Nonadiabatic couplings, arising out of relative motion of proton and the vibrational motion of CO, are also reported in terms of coupling potentials. The quasidiabatic potential energy surfaces and the coupling potentials have been obtained using the ab initio procedure [Simah et al., J. Chem. Phys. 111, 4523 (1999)] for the purpose of dynamics studies.

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The global adiabatic and quasidiabatic potential energy surfaces for the ground and first three excited (1 − 4 3 A) electronic states of H + + O 2 system are reported on a finer grid points in the Jacobi coordinates using Dunning's cc-pVTZ basis set and internally contracted multi-reference (single and double) configuration interaction method. Ab initio procedures have been used to compute the corresponding quasidiabatic surfaces and radial coupling potentials which are relevant for the dynamical studies of inelastic vibrational excitation and charge transfer processes. Nonadiabatic couplings arising out of relative motion of proton and the vibrational motions of O 2 between the adiabatic electronic states have also been analyzed.