Parviz Hassanzadeh

Reactions of pulsed laser produced boron and nitrogen atoms in a condensing argon stream

Reactions of pulsed laser produced B and N atoms at high dilution in argon favored diboron species. At low laser power with minimum radiation, the dominant reaction with N2 gave BBNN (3Π). At higher laser power, reactions of N atoms contributed the B2N (2B2), BNB (2Σu+), NNBN (1Σ+), and BNBN (3Π) species. These new transient molecules were identified from mixed isotopic patterns, isotopic shifts, and ab initio calculations of isotopic spectra.

Infrared spectra of binary selenium-nitrogen species formed by condensation of microwave discharge products

Condensation of a microwave discharge excited stream of argon–nitrogen–selenium gives NSe, NSe2 and NSe2+, which are characterized by IR spectroscopy with 15N, 76Se and 80Se isotopic substitution.

REACTION OF BORON ATOMS WITH ETHYLENE : AB INITIO STUDY OF THE BORIRANE RADICAL

Abstract Ab initio self-consistent field theory, second-order Moller-Plesset perturbation theory, hybrid density functional theory (B3LYP), coupled cluster theory including single and double excitations and with non-iterative inclusion of triple excitations calculations have been used to examine the structure, vibrational properties and bonding of the borirane radical which has a 2A1 electronic structure. This species is bound by about 40 kcal/mol with respect to the B+C2H4 ground states. For comparison, CCSD calculations have been performed on both the borirane molecule and the Π-complexes for which the electronic structure correlates with the ethylene and boron ground states. The 2B2 Π-complex is bound by about 13 kcal/mol while the 2B1 complex is weakly bound and the 2A1 complex is not bound at all with respect to B+C2H4. Vibrational frequencies and infrared intensities have been calculated at different levels of theory for the borirane radical in order to help its experimental identification.