Potential energy curves for the excited state complex), calculated using the multireference singles and doubles configuration interaction method for both with (panel a) and without (panel b) the consideration of quadruple excitations. Ab initio results are indicated by open symbols, where the shape indicates the direction. The figure also includes the isotropic potential from Tsuji et al. (Ref. 29).
Contour plots of the PES, with (panel a) and without (panel b) the consideration of quadruple excitations. Contour intervals are at and for energies from −200 to . The N–O distance is fixed at , which is the equilibrium distance.
Radial coefficients of the interaction potential vs the intermolecular distance, when expanded in Legendre polynomials. Calculations are performed using the PES whose calculation took into account quadruple excitations.
Coefficients (whole term) of the interaction potential vs the intermolecular distance, when expanded in Legendre polynomials. The variables indicate the total sum up to the first, second, third, fourth, and fifth term, respectively. Results are shown for , 45°, 90°, and 180° directions. Calculations are performed using the PES whose calculation took into account quadruple excitations.
MRCI and RCCSD(T) energy results for points distributed along the linear wells ( and ). In the case of MRCI calculations, Davidson’s quadruple excitations were considered. In the table heading, Dif., represents the absolute value of the difference between RCCSD(T) and MRCI results at each point.
Results for BSSE at linear geometries calculated using RCCSD(T) method. indicates the raw value from MRCI calculations and BSSE , Boys–Bernardi counterpoise corrected value.
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