Abstract
The molecular properties of the ground and low-lying excited states of PtBO and PdBO were calculated using density functional theory and high-level ab initio methods. Spin-orbit coupling was also considered to identify the true ground states of PtBO and PdBO using the state-interaction approach. PBE0 gives reasonable performances for calculating the molecular properties of PtBO and PdBO. The ground states of PtBO and PdBO are the 2Δ5/2and 2Σ+1/2states, respectively. According to the calculated results, BO has a deficient π interaction character compared with CN.
Original language | English |
---|---|
Pages (from-to) | 23-28 |
Number of pages | 6 |
Journal | Computational and Theoretical Chemistry |
Volume | 1108 |
DOIs | |
State | Published - 15 May 2017 |
Bibliographical note
Funding Information:This research was supported by the Basic Science Research Program through the National Research Foundation of Korea – South Korea (NRF) funded by the Ministry of Science, ICT & Future Planning (NRF-2016R1D1A1B03933120). This work was also supported by the National Institute of Supercomputing and Network/Korea Institute of Science and Technology Information with supercomputing resources including technical support (KSC-2016-C1-0002).
Publisher Copyright:
© 2017 Elsevier B.V.