Department of Chemistry and Biochemistry, University of Maryland, College Park, Maryland 20742, USA.
J Phys Chem A. 2009 Dec 31;113(52):14480-7. doi: 10.1021/jp903918r.
The (2)A' and (2)A'' adiabatic potential energy surfaces for the He-NCO(X(2)Pi) van der Waals system are obtained by the partially spin-restricted coupled cluster method with single, double, and noniterated triple excitations (RCCSD(T)). The ab initio potentials are fit to analytical expressions, and scattering and bound state calculations are performed for a rigid NCO((2)Pi) radical. Rotational constants of the complex are reported. The scattering calculations of integral and differential cross sections are performed using both the fully quantum close-coupling (CC) and coupled-states (CS) methods. The collision energies have the values taken from the experiment of Macdonald and Liu (J. Chem. Phys. 1992, 97, 978). The excellent agreement between theoretical and experimental scattering results attests good quality of the ab initio potential.
氦-异氰酸根(X(2)Pi)范德华体系的 (2)A' 和 (2)A'' 绝热势能面是通过部分自旋限制的耦合簇方法与单、双和非迭代三重激发（RCCSD(T)）获得的。从头算势能被拟合到解析表达式中，并针对刚性 NCO((2)Pi)自由基进行了散射和束缚态计算。报道了复合物的转动常数。使用全量子紧密耦合 (CC) 和耦合态 (CS) 方法对积分和微分截面的散射计算进行了计算。碰撞能取自 MacDonald 和 Liu 的实验值（J. Chem. Phys. 1992, 97, 978）。理论和实验散射结果之间的极好一致性证明了从头算势能的高质量。
