MINDO/3 CI Study of NCO Spectrum and the Chemiluminescent Reaction N + CO → NCO + h

Boris F. Minaev, Nina M. Ivanova, Z. M. Muldahmetov

1989

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DOI 10.1080/00387018908053945
Data confidence 70 medium
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Abstract

The mechanism of chemiluminescence in the reaction N + CO → NCO (1) and the electronic spectrum of NCO radical have been investigated by means of MINDO/3 CI method. The potential energy curves for the ground and some excited doublet and quartet states have been built along the linear and nonlinear (angle NCO is equal to 150°) reaction coordinates. The reaction channels N(4S) + CO(1σ+), N(2D) + CO(1°+) and N(2P) + CO(1σ+) have been discussed in detail. The spin-orbit coupling (SOC) constants for 2π states and nonadiabatic SOC matrix elements <4σ−|;HSOC|X2π> have been calculated.