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Vibrational enhancement of positron affinities for nonpolar carbon dioxide and carbon disulfide molecules: Multi‐component molecular orbital study for vibrational excited states
Author(s) -
Koyanagi Katsuhiko,
Kita Yukiumi,
Tachikawa Masanori
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24111
Subject(s) - chemistry , excited state , polarizability , molecule , positron , molecular vibration , infrared , molecular orbital , excitation , carbon fibers , molecular physics , atomic physics , materials science , physics , electron , organic chemistry , quantum mechanics , composite number , composite material , optics
To demonstrate the binding of a positron to nonpolar CX 2 (X = O and S) molecules, we have estimated the vibrational averaged positron affinity (PA) values for the harmonic asymmetric stretching vibrational coordinate with the multi‐component molecular orbital method. A positron can be attached at higher vibrational excitation levels, and vibrational averaged PA values become greater as the number of vibrational quantum number increases. The resultant PA values of carbon disulfide (CS 2 ) molecule are greater than those of CO 2 , which is consistent with the corresponding property such as infrared (IR) intensity and polarizability of the parent species. © 2012 Wiley Periodicals, Inc.