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Abstract: The structures and thermodynamic properties of imidochloroboranes (ClBNH) n (n =1–16) have been investigated theoretically at the B3LYP/6-31G∗ level of theory. Needle-shaped oligomers that violate the ‘isolated square rule’ are found to be more stable than cage isomers. Generation of the gas-phase (ClBNH) n clusters is favorable thermodynamically starting from BCl3 and NH3. This makes these species possible intermediates involved in the gas-phase generation of BN nanoparticles. [Copyright &y& Elsevier]

The O( 3 P) + D 2 + → OD + + D reaction is studied using time-dependent wave packet method on the ground 1 2 A″ potential energy surface developed by Paniagua et al. (2014). Initial-state-resolved reaction probabilities, integral cross sections (ICSs) and rate constants are obtained within the centrifugal sudden approximation. The present quantum ICS of O( 3 P) + D 2 + reaction is larger than the BO-CS O( 3 P) + H 2 + result in the low collision energy range. Moreover, the calculated ICS of O( 3 P) + D 2 + reaction is smaller than the experimental result. [ABSTRACT FROM AUTHOR]

For the title reaction, we performed the time-dependent wave packet calculations over the collision energy range from 0 to 1.0 eV on the double many-body expansion 4 A″ potential energy surface reported by Poveda and Varandas (2005) and combined many-body expansion and neural network 4 A″ potential energy surface reported by Zhai and Han (2011), respectively. We obtained the initial state-selected reaction probabilities, reaction cross-sections, and rate constants. The calculated room-temperature rate constants on both potential energy surfaces agree with the experimental estimation. [ABSTRACT FROM AUTHOR]