Chemical Physics Letters, Vol.377, No.5-6, 564-570, 2003
On the behavior of the low-lying (2)Sigma(+) electronic states of NO
The electric-field gradients at both nuclei and the electric-dipole moments for low-lying (2)Sigma(+) states of NO are calculated using the internally contracted multireference configuration interaction method. The changes in character of the wavefunctions with internuclear separation R are used to interpret the intricate pattern of the R-dependences of the physical quantities. The estimated magnitudes of the N-14 nuclear quadrupole coupling constant and the electric-dipole moment at the N = 0 and v = 3 rovibrational level of the A(2)Sigma(+) electronic state, 6.615 MHz and 0.950 D, respectively, are in good agreement with experimental data. (C) 2003 Elsevier B.V. All rights reserved.