Add like
Add dislike
Add to saved papers

Three-Dimensional Diabatic Potential Energy Surfaces for the Photodissociation of Thiophenol.

New reduced three-dimensional (3D) diabatic potential energy surfaces (PESs) involving the1 ππ,1 ππ*, and1 πσ* states for the nonadiabatic photodissociation C6 H5 SH(S0 ) + hv → C6 H5 SH(1 ππ*/1 πσ*) → H + C6 H5 S•(A/X) were constructed at a high computational level, namely explicitly correlated multireference configuration interaction (MRCI-F12) method with the cc-pVTZ-F12 basis. The diabatization of the PESs was achieved by a simple, efficient, and reliable "regularized diabatization" method [Köppel, H.; Gronki, J.; Mahapatra, S. J. Chem. Phys. 2001, 115, 2377-2388]. The dissociation energy of the S0 state and the excitation energies of the excited S1 and S2 states were found to be in reasonably good agreement with the experimental values. The vibronic energy levels of the thiophenol (PhSH) and deuterated thiophenol (PhSD) for S0 and S1 states were calculated using a three-dimensional model, and they are in reasonably good agreement with the available experimental results, which validate the high accuracy of the adiabatic PESs and the reasonability of the diabatic couplings.

Full text links

We have located links that may give you full text access.
Can't access the paper?
Try logging in through your university/institutional subscription. For a smoother one-click institutional access experience, please use our mobile app.

For the best experience, use the Read mobile app

Mobile app image

Get seemless 1-tap access through your institution/university

For the best experience, use the Read mobile app

All material on this website is protected by copyright, Copyright © 1994-2024 by WebMD LLC.
This website also contains material copyrighted by 3rd parties.

By using this service, you agree to our terms of use and privacy policy.

Your Privacy Choices Toggle icon

You can now claim free CME credits for this literature searchClaim now

Get seemless 1-tap access through your institution/university

For the best experience, use the Read mobile app