Internuclear potential energy (electronic energy including internuclear repulsion) for hydrogen molecular monovalent cation ground state (Calculation of the same for the first excited states is too error-prone) Formulae used (Quantum Chemistry by Ira N. Levine, Chap. 13, Sec. MO theory of H2+): Overlap integral Sab = (1 + k*R + k*k*R*R/3) * exp((-1)*k*R) Coulomb integral Haa = 0.5*k*k - k - 1/R + (k+1/R) * exp((-2)*k*R) Resonance Integral Hab = (-0.5)*k*k*Sab - k*(2-k)*(1+k*R)*exp((-1)*k*R) Internuclear Potn. U = (Haa + Hab)/(1 + Sab) + 1/R (Electronic energy) Value of the orbital exponent k for each value of R is obtained as the optimum value that gives the lowest value of U (variation theorem). Internuclear Orbital Overlap Coulomb Resonance Electronic Distance R Exponent k Integral Integral Integral Energy U (AtomicUnit) (PureNumber) Sab(a.u.) Haa(a.u.) Hab(a.u.) (a. u.) 0.40000 1.83270 0.60000 1.72620 0.80000 1.62690 1.00000 1.53790 1.20000 1.45980 1.40000 1.39190 1.60000 1.33310 1.80000 1.28250 2.00000 1.23870 2.20000 1.20090 2.40000 1.16830 2.60000 1.14010 2.80000 1.11580 3.00000 1.09490 3.20000 1.07690 3.40000 1.06160 3.60000 1.04860 3.80000 1.03750 4.00000 1.02830 5.00000 1.00200 6.00000 1.00000 7.00000 1.00000 8.00000 1.00000