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Theoretical study on HBO+ and HOB+ cations using multiconfiguration second-order perturbation theory.

Wen-Zuo Li1, Jian-Bo Cheng, Qing-Zhong Li

  • 1The Laboratory of Theoretical and Computational Chemistry, Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, People's Republic of China. liwenzuo2004@126.com

Journal of Computational Chemistry
|October 23, 2009
PubMed
Summary

This study computationally investigates HBO(+) and HOB(+) cations, revealing distinct electronic states and isomerization pathways. New findings challenge previous theoretical calculations for these important chemical species.

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Area of Science:

  • Computational Chemistry
  • Theoretical Chemistry
  • Quantum Chemistry

Background:

  • The electronic structure and reactivity of small molecular cations like HBO(+) and HOB(+) are crucial for understanding chemical processes.
  • Previous theoretical studies have provided insights, but discrepancies necessitate further investigation.

Purpose of the Study:

  • To reinvestigate the electronic states and potential energy surfaces of HBO(+) and HOB(+) cations.
  • To elucidate the isomerization mechanisms and transition states for these species.
  • To compare computational results with existing theoretical data.

Main Methods:

  • Utilizing the Complete Active Space Self-Consistent Field (CASSCF) and CASPT2 methods.
  • Employing contracted Atomic Natural Orbital (ANO) basis sets for high accuracy.
  • Optimizing geometries of stationary points and calculating potential energy curves.

Main Results:

  • Predicted ground (X(2)Pi) and excited (A(2)Sigma(+)) states for HBO(+).
  • Identified the ground state (X(2)Sigma(+)) for HOB(+) and an unusual imaginary frequency for its A(2)Pi state.
  • Discovered a novel bending local minimum (M1) and identified the A(2)Pi state as a transition state for M1 isomerization.

Conclusions:

  • The study provides refined theoretical predictions for the electronic structure of HBO(+) and HOB(+).
  • New insights into the isomerization pathways and transition states were obtained.
  • Significant differences were observed between current CASSCF/CASPT2 and previous QCISD(T) results, highlighting the need for accurate computational methods.