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Updated: May 25, 2026

Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−
Published on: July 27, 2018
Theoretical study of photodetachment processes of anionic boron clusters. I. Structure
S Rajagopala Reddy1, S Mahapatra
1School of Chemistry, University of Hyderabad, Hyderabad 500 046, India.
Abstract:
Photo-induced electron detachment spectroscopy of anionic boron clusters, B(4)(-) and B(5)(-), is theoretically investigated by performing electronic structure calculations and nuclear dynamics simulations. While the electronic potential energy surfaces (X(1)A(g), ã(3)B(2u), b(3)B(1u), Ã(1)B(2u), c(3)B(2g), and B(1)B(2g) of neutral B(4) and X(2)B(2), Ã(2)A(1), B(2)B(2), C(2)A(1), D(2)B(1), and E(2)A(1) of neutral B(5)) and their coupling surfaces are constructed in this paper, the details of the nuclear dynamics on these electronic states are presented in Paper II. Electronic structure calculations are carried out at the complete active space self-consistent field-multi-reference configuration interaction level of theory employing the correlation consistent polarized valance triple zeta basis set. Using the calculated electronic structure data suitable vibronic Hamiltonians are constructed utilizing a diabatic electronic basis and displacement coordinates of the normal vibrational modes. The theoretical results are discussed in relation to those recorded in recent experiments.
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