Affiliation:
1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China
Abstract
The electronic spectra of HNCSe were studied by performing multireference ab initio calculations at CASPT2 level of theory taking into account spin-orbit (SO) coupling. Our highly accurate calculation indicated that theoretically determined geometric parameters and harmonic vibrational frequencies for the ground state X 1 A ′ are consistent with observed experimental data. We present the oscillator strengths, electronic and structural changes accompanying the excitation process. The bonding characteristics in the low-lying excited states were analyzed on the basis of the valence molecular orbitals (MOs). And the excited states of HNCSe exist in the complex of Se and HNC radical pair. According to our calculations, the ground-state of HNCSe + is linear, and the value of the ionization potential of HNCSe has been found. The existence of bound excited anion states has been found for the first time in HNCSe -.
Publisher
World Scientific Pub Co Pte Lt
Subject
Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications