Electric, Magnetic, and Spectral Properties of H3+ Ground State Calculated from Single-Center Wavefunctions

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Abstract
Single-center wavefunctions, employing up to 100 configuration-interaction terms, are used to compute electric, magnetic, and spectral properties of the A1′1 electronic ground state of equilateral triangular H3+. The best values for several computed properties are: electronic energy, E=−1.3405 hartree; equilibrium internuclear distance, R=1.65 bohr; electric quadrupole moment, Θzz= −1.2540 B; and Larmor contribution to the mean diamagnetic susceptibility, χ¯L=−3.2693×10−6 cgs·emu. Expectation values for the squared electronic coordinate operators 〈 x12〉, 〈 y12〉, 〈 z12〉, and 〈 r12〉 are also given. The derivative of the electric quadrupole moment with respect to symmetric motion of the nuclei was calculated to be ∂ Θzz/∂ R=−2.5531 B/Å, while the derivative of the electric dipole moment (center-of-mass origin) with respect to molecular bending was calculated to be ∂ μx/∂ φ=−0.0193 D/deg. These latter results permit prediction of the strengths of the quadrupole-allowed A1′ and dipole-allowed E′ vibrational fundamentals in the infrared spectrum. Finally, using excited-state wavefunctions and oscillator strengths reported previously, we have calculated the components of the electric dipole polarizability for the A1′1 state, αxx=αyy=0.4879 Å3, αzz=0.2567 Å3, α¯=0.4109 Å3.