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• W935936988 abstract "The equilibrium internuclear separations, harmonic frequencies and interaction potentials have been calculated by employing the CCSD（T） theory in combination with the series of the correlation- consistent basis sets, cc-pV n Z and aug-cc-pV n Z （ n =2, 3, 4, 5）, of Dunning and co-workers. The potential energy curves are all fitted to the Murrell-Sorbie functions, which are used to determine the spectroscopic parameters. At the CCSD（T）/aug-cc-pV5Z level of theory, the values of D 0 , D e , R e , ω e , α e , B 0 are 3.65730 eV, 3.77669 eV, 0.13424 cm －1 , 1938.372 cm －1 , 0.09919 cm －1 , 4.88585 cm －1 and 4.8872 cm －1 , respectively, which conform almost perfectly with the available measurements. With the analytic interaction potential obtained at the CCSD（T）/aug-cc-pV5Z level of theory, a total of 23 vibrational states has been predicted for the first time when the rotational quantum number J is set to equal zero （ J =0） by solving the radial Schrdinger equation of nuclear motion. The complete vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants are reproduced from the SD（ X 2 Π ） potential when J =0 The total and various partial-wave cross sections are calculated for the elastic collisions between the ground-state S and D atoms at energies from 1.0×10 -11 to 1.0×10 -4 a.u. when the two atoms approach each other along the SD（ X 2 Π ） interaction potential. No shape resonances can be found in the total elastic cross sections. The results show that the shape of the total elastic cross sections is mainly dominated by the s -partial wave at very low temperatures. Because of the weakness of the shape resonances coming from various partial waves, they are all covered up by the strong total elastic cross sections." @default.
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• W935936988 date "2009-11-20" @default.
• W935936988 modified "2023-09-27" @default.
• W935936988 title "Elastic collision between S and D atoms at low temperatures and accurate analytic interaction potential and molecular constants of the SD( X 2 Π ) radical" @default.
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