Theoretical analysis of positron-attachment to small molecules: Vibrational enhancement of positron affinities

29th International Conference on Photonic, Electronic, and Atomic Collisions

Tachikawa, Masanori^1

Quantum Chemistry Division, Graduate School of NanoBioScience, Yokohama City University, 22-2 Seto, Yokohama, Kanazawa

236-0027, Japan^1

关键词: Accurate prediction;    Molecular orbital method;    Multicomponents;    Quantum monte carlo;    Small molecules;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/635/7/072085/pdf
DOI  :  10.1088/1742-6596/635/7/072085

来源: IOP

【 摘 要 】

To theoretically demonstrate the binding of a positron to small polarized molecules, we have calculated the vibrational averaged positron affinity (PA) values for small molecules with multi-component quantum Monte Carlo and molecular orbital methods. Our most accurate prediction of the vibrational averaged PA values at the fundamental and overtone states for formaldehyde molecule are 31 and 36 meV, respectively.