The accurate dissociation energy and equilibrium geometry of the ball state of ^7LiH molecule is calculated using a symmetry-adapted-cluster configuration-interaction method in full active space. And the calculated results are 0.2580 eV and 0.1958 nm for the dissociation energy and equilibrium geometry, respectively. The whole potential energy curve for the b^3∏ state is also calculated over the internuclear separation range from about 0.10 to 0.54 nm. The results are fitted by the Murrell-Sorbie function. It is found that the Murrell-Sorbie function form, which is mainly used to fit the ground-state potential energy function, is well suitable for the excited triplet b^3∏ state. The vertical excitation energy from the ground state to the b^3∏ state is calculated to be 4.233 eV. Based on the analytic potential energy function, the harmonic frequency of 610.88 cm^-1 about this state is firstly estimated. Compared with other theoretical results, this work is the most complete effort to deal with the analytic potential energy function and the harmonic frequency of this state.
Quasi-classical trajectory theory is used to study the reaction of O（3p） with H2 （D2） based on the ground 3A″ potential energy surface （PES）. The reaction cross section of the reaction O＋H2→＋OH＋H is in excellent agreement with the previous result. Vector correlations, product rotational alignment parameters （P2（j′. k）） and several polarizeddependent differential cross sections are further calculated for the reaction. The product polarization distribution exhibits different characteristics that can be ascribed to different motion paths on the PES, arising from various collision energies or mass factors.
The accurate dissociation energy and harmonic frequency for the highly excited 2^1Пu state of dimer ^7Li2 have been calculated using a symmetry-adapted-cluster configuration-interaction method in complete active space. The calculated results are in excellent agreement with experimental measurements. The potential energy curves at numerous basis sets for this state are obtained over a wide internuclear separation range from about 2.4a0 to 37.0a0. And the conclusion is gained that the basis set 6-311＋＋G（d,p） is a most suitable one. The calculated spectroscopic constants De, Re, ωe, ωeχe, ae and Be at 6-311＋＋G（d,p） are 0.9670 eV, 0.3125 nm, 238.6 cm^-1, 1.3705 cm^-1, 0.0039 cm^-1 and 0.4921 cm^-1, respectively. The vibrational levels are calculated by solving the radial SchrSdinger equation of nuclear motion. A total of 53 vibrational levels are found and reported for the first time. The classical turning points have been computed. Comparing with the measurements, in which only the first nine vibrational levels have been obtained so far, the present calculations are very encouraging. A careful comparison of the present results of the parameters De and We with those obtained from previous theories clearly shows that the present calculations are much closer to the measurements than previous theoretical results, thus representing an improvement on the accuracy of the ab initio calculations of the potentials for this state.
