Chemical Physics Letters, Vol.345, No.5-6, 525-531, 2001
An ab initio molecular orbital study of the argon hydride molecule-ions, ArH+ and ArD+, at the MP4(SDQ)/6-311++G(3df, 3dp) level. I. The dipole moment, charge distribution, energy levels, internuclear distance and potential energy of the X-1 Sigma(+) ground state of the (ArH+)-Ar-40-H-1 and (ArD+)-Ar-40-D-2 molecule-ions
The (XF+)-F-1 state of the (ArH-)-Ar-40-H-1 and (ArD+)-Ar-40-D-2 was explored with an ab initio molecular orbital (MO) study (MP4, basis set 6-311++G(3df, 3pd), followed with SDQ): E-Total = -527.18277162 hartree at R-c = 1.2767 A (Exp. 1.280 3730(11)), D-c = 33 509.189 cm(-1); mu = 1.9283 D. The potential energy (PE) follows a Morse curve with r(2) = 0.9993. Vibrational termvalues are G(0))(ArH+) = 1374.95 (ArD- : 964.83) cm(-1) and G(1)(ArH+) = 4038.13 (ArD+: 2788.47) cm(-1). Rotational constant B = 315.406897 GHz for (ArH+)-Ar-40-H-1 and 161.70 GHz for (ArD+)-Ar-40-D-2 (Exp. 158.7023259(55) GHz). The energy level diagram and the electron density contours are discussed.