Exploring the Excited-State Nonadiabatic Effects in the Semisaturated Planar Tetracoordinated Carbon Molecule C<sub>7</sub>H<sub>4</sub>
Chithra Mohan Jayakumari,
Probal Nag,
Sai Vamsi Krishna Isukapalli,
Sivaranjana Reddy Vennapusa
Affiliations
Chithra Mohan Jayakumari
School of Chemistry, Indian Institute of Science Education and Research Thiruvananthapuram, Maruthamala P.O., Vithura, Thiruvananthapuram 695551, India
Probal Nag
School of Chemistry, Indian Institute of Science Education and Research Thiruvananthapuram, Maruthamala P.O., Vithura, Thiruvananthapuram 695551, India
Sai Vamsi Krishna Isukapalli
School of Chemistry, Indian Institute of Science Education and Research Thiruvananthapuram, Maruthamala P.O., Vithura, Thiruvananthapuram 695551, India
Sivaranjana Reddy Vennapusa
School of Chemistry, Indian Institute of Science Education and Research Thiruvananthapuram, Maruthamala P.O., Vithura, Thiruvananthapuram 695551, India
We theoretically study the nonadiabatic relaxation dynamics of low-lying singlet excited-states of semisaturated planar tetracoordinated carbon molecule, C7H4. This molecule possesses a stable C2v ground-state equilibrium geometry. The three low-lying singlet states, S1, S2 and S3, lie in the energy gap of about 1.2 eV. The potential energy surfaces constructed within the quadratic vibronic coupling formalism reveal multiple conical intersections in the Franck-Condon region. Upon photoexcitation to S3, the wavepacket decays rapidly to lower states via these conical intersections. We also observe the wavepacket transfer to S3 during the initial wavepacket evolution on lower states, suggesting the nonadiabatic behavior of photoexcited planar C7H4.
