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Radiative lifetimes of the singlet oxygen molecule
Abstract Radiative lifetimes of the a I Δ g and b 1 Σ + g states of the oxygen molecule have been calculated by improving the approximations used by Carr et al. The present calculation gives theExpand
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Mo/ller–Plesset perturbation investigation of the He2 potential and the role of midbond basis functions
The Mo/ller–Plesset perturbation theory up to the complete fourth order is applied to calculate the ab initio van der Waals energy potential of He2. A scheme of constructing a very efficient basisExpand
  • 290
Ab initio potential energy curves and binding energies of Ar2 and Mg2
The van der Waals interaction potentials of the argon and magnesium dimers are calculated by the complete fourth-order Moller-Plesset perturbation theory (MP4) with a large basis set incorporatedExpand
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An accurate ab initio calculation of the Ne2 potential
Abstract The Moller—Plesset perturbation calculations are carried out for the neon-dimer interaction potential, using an extended basis set augmented by the mid-bond basis functions. TheoreticalExpand
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An accurate ab initio potential energy surface of HeH2O
Abstract We present an accurate calculation of the intermolecular potential surface for the van der Waals complex HeH2O using complete fourth-order Moller-Plesset perturbation theory (MP4) with anExpand
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H2S·HOH or H2O·HSH, which is more stable in the water-hydrogen sulfide complex?
High-level ab initio calculations are carried out to study the relative stability of the two hydrogen bonded structures of water-hydrogen sulfide complex, one with water as the proton donor (A) andExpand
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An SCF-Xα-MS study of the photoelectron spectra and electronic structures of methylene dihalides
Abstract The photoelectron spectra and electronic structures of the methylene dihalides, CH 2 X 2 (X = F, Cl, Br and I), have been calculated by the overtapping-spheres SCF- X α-MS method. TheExpand
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An ab initio study of the intermolecular potential surfaces of HeCH4 and NeCH4
Abstract The intermolecular potential surfaces for the Van der Waals complexes HeCH 4 and NeCH 4 are studied by ab initio theory using complete fourth-order Moller-Plesset perturbation theory (MP4)Expand
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Accurate calculation of the binding energy of the water dimer
Abstract The binding energy of the water dimer is calculated at the MP2 level using efficient basis sets augmented with bond functions. The intermolecular energy is determined by the supermolecularExpand
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