The potential energy curve of the CD（X2∏） radical is obtained using the coupled-cluster singles-doublesapproximate-triples [CCSD（T）] theory in combination with the correlation-consistent quintuple basis set augme...The potential energy curve of the CD（X2∏） radical is obtained using the coupled-cluster singles-doublesapproximate-triples [CCSD（T）] theory in combination with the correlation-consistent quintuple basis set augmented with diffuse functions, aug-cc-pV5Z. The potential energy curve is fitted to the Murrell-Sorbie function, which is used to determine the spectroscopic parameters. The obtained Do, De, Re, ωe, ωeXe, αe and Be values are 3.4971 eV, 3.6261 eV, 0.11197 nm, 2097.661 cm^-1, 34.6963 cm^-1, 0.2083 cm^-1 and 7.7962 cm^-1, respectively, which conform almost perfectly to the available measurements. With the potential obtained at the UCCSD（T）/aug-cc-pV5Z level of theory, a total of 24 vibrational states have been predicted for the first time when J = 0 by solving the radial Schrodinger equation of nuclear motion. The complete vibrational levels, the classical turning points, the inertial rotation constants and centrifugal distortion constants are reproduced from the CD（X2∏） potential when J = 0, and are in excellent agreement with the available measurements. The total and the various partial-wave cross sections are calculated for the elastic collisions between the ground-state C 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 CD（X2∏） potential energy curve. Only one shape resonance is found in the total elastic cross sections, and the resonant energy is 8.36×10^-6 a.u. The results show that the shape of the total elastic cross section is mainly dominated by the s partial wave at very low temperatures. Because of the weak shape resonances coming from higher partial waves, most of them are passed into oblivion by the strong total elastic cross sections.展开更多
This paper constructs the interaction potential of the SH（X^2∏） radical by using the coupled-cluster singlesdoubles-approximate-triples theory combining the correlation-consistent quintuple basis set augmented with...This paper constructs the interaction potential of the SH（X^2∏） radical by using the coupled-cluster singlesdoubles-approximate-triples theory combining the correlation-consistent quintuple basis set augmented with the diffuse functions, aug-cc-pV5Z, in the valence range. Employing the potential, it accurately determines the spectroscopic parameters. The present De, Re, ωe, ωeχe, ae and Be values are of 3.7767eV, 0.13424nm, 2699.846 cm^-1, 47.7055 cm^-1, 0.2639cm^-1 and 9.4414 cm^-1, respectively, which are in excellent agreement with those obtained from the measure- ments. A total of 19 vibrational states has been found when J = 0 by solving the radial SchrSdinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when J = 0 are reported for the first time, which are in good accord with the experimental results. The total and various partial-wave cross sections are computed for the elastic collisions of sulfur and hydrogen in their ground states at low temperatures when two atoms approach each other along the SH（X^2∏） potential energy curve. Over the impact energy range from 1.0×10^-11 to 1.0×10^-4 a.u., eight shape resonances have been found in the total elastic cross sections. For each shape resonance, the resonant energy is accurately calculated. Careful investigations have pointed out that these resonances result from the 1 = 0, 1, 2, 3, 4, 6, 7, 8 partial-wave contributions.展开更多
Interaction potential of the SiD（χ^2П） radical is constructed by using the CCSD（T） theory in combination with the largest correlation-consistent quintuple basis set augmented with the diffuse functions in the wl...Interaction potential of the SiD（χ^2П） radical is constructed by using the CCSD（T） theory in combination with the largest correlation-consistent quintuple basis set augmented with the diffuse functions in the wlence range. Using the interaction potential, the spectroscopic parameters are accurately determined. The present Do, De, Re, ωe, αe and Be values are of 3.0956 eV, 3.1863 eV, 0.15223 nm, 1472.894 cm^-1, 0.07799 cm^-1 and 3.8717 cm^-1, respectively, which are in excellent agreement with the measurements. A total of 26 vibrational states is predicted when J = 0 by solving the radial Schroedinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when J = 0 are reported for the first time, which are in good accord with the available experiments. The total and various partial-wave cross sections are calculated for the elastic collisions between Si and D atoms in their ground states at 1.0× 10^-11-1.0×10^-3 a.u. when the two atoms approach each other along the SiD（χ^2П） potential energy curve. Four shape resonances are found in the total elastic cross sections, and their resonant energies are of 1.73×10^-5, 4.0×10^-5, 6.45×10^-5 and 5.5×10^-4 a.u., respectively. Each shape resonance in the total elastic cross sections is carefully investigated. 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 the higher partial waves, most of them are passed into oblivion by the strong s partial-wave elastic cross sections.展开更多
The influences of different buffer gas, neon and helium, on 199^Hg^＋ clock transition are compared in trapped 199^Hg^＋ linear trap. By the technique of time domain＇s Ramsey separated oscillatory fields, the buffer...The influences of different buffer gas, neon and helium, on 199^Hg^＋ clock transition are compared in trapped 199^Hg^＋ linear trap. By the technique of time domain＇s Ramsey separated oscillatory fields, the buffer gas pressure frequency shifts of 199^Hg^＋ clock transition are measured to be （df/dPNe）（1/f） = 1.8 × 10^-8 Torr^-1 for neon and （df/dPHe） （1/f） = 9.1 × 10^-8 Torr^-1 for helium. Meanwhile, the line-width of 199^Hg^＋ clock transition spectrum with the buffer gas neon is narrower than that with helium at the same pressure. These experimental results show that neon is a more suitable buffer gas than helium in 199^Hg^＋ ions microwave frequency standards because of the 199^Hg^＋ clock transition is less sensitive to neon variations and the better cooling effect of neon. The optimum operating pressure for neon is found to be about 1.0 × 10^-5 Torr in our linear ion trap system.展开更多
基金supported by the Program for Science and Technology Innovation Talents in Universities of Henan Province,China (Grant No 2008HASTIT008)the National Natural Science Foundation of China (Grant Nos 60777012,10874064 and 10574039)
文摘The potential energy curve of the CD（X2∏） radical is obtained using the coupled-cluster singles-doublesapproximate-triples [CCSD（T）] theory in combination with the correlation-consistent quintuple basis set augmented with diffuse functions, aug-cc-pV5Z. The potential energy curve is fitted to the Murrell-Sorbie function, which is used to determine the spectroscopic parameters. The obtained Do, De, Re, ωe, ωeXe, αe and Be values are 3.4971 eV, 3.6261 eV, 0.11197 nm, 2097.661 cm^-1, 34.6963 cm^-1, 0.2083 cm^-1 and 7.7962 cm^-1, respectively, which conform almost perfectly to the available measurements. With the potential obtained at the UCCSD（T）/aug-cc-pV5Z level of theory, a total of 24 vibrational states have been predicted for the first time when J = 0 by solving the radial Schrodinger equation of nuclear motion. The complete vibrational levels, the classical turning points, the inertial rotation constants and centrifugal distortion constants are reproduced from the CD（X2∏） potential when J = 0, and are in excellent agreement with the available measurements. The total and the various partial-wave cross sections are calculated for the elastic collisions between the ground-state C 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 CD（X2∏） potential energy curve. Only one shape resonance is found in the total elastic cross sections, and the resonant energy is 8.36×10^-6 a.u. The results show that the shape of the total elastic cross section is mainly dominated by the s partial wave at very low temperatures. Because of the weak shape resonances coming from higher partial waves, most of them are passed into oblivion by the strong total elastic cross sections.
基金Project supported by the National Natural Science Foundation of China (Grant Nos 60777012 and 10574039)the Science & Technology Innovation Talents in Universities of Henan Province in China (Grant No 2008HASTIT0 08)
文摘This paper constructs the interaction potential of the SH（X^2∏） radical by using the coupled-cluster singlesdoubles-approximate-triples theory combining the correlation-consistent quintuple basis set augmented with the diffuse functions, aug-cc-pV5Z, in the valence range. Employing the potential, it accurately determines the spectroscopic parameters. The present De, Re, ωe, ωeχe, ae and Be values are of 3.7767eV, 0.13424nm, 2699.846 cm^-1, 47.7055 cm^-1, 0.2639cm^-1 and 9.4414 cm^-1, respectively, which are in excellent agreement with those obtained from the measure- ments. A total of 19 vibrational states has been found when J = 0 by solving the radial SchrSdinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when J = 0 are reported for the first time, which are in good accord with the experimental results. The total and various partial-wave cross sections are computed for the elastic collisions of sulfur and hydrogen in their ground states at low temperatures when two atoms approach each other along the SH（X^2∏） potential energy curve. Over the impact energy range from 1.0×10^-11 to 1.0×10^-4 a.u., eight shape resonances have been found in the total elastic cross sections. For each shape resonance, the resonant energy is accurately calculated. Careful investigations have pointed out that these resonances result from the 1 = 0, 1, 2, 3, 4, 6, 7, 8 partial-wave contributions.
基金Project supported by the National Natural Science Foundation of China (Grant Nos 60777012 and 10574039)the Programfor Science & Technology Innovation Talents in Universities of Henan Province in China (Grant No 2008HASTIT008)
文摘Interaction potential of the SiD（χ^2П） radical is constructed by using the CCSD（T） theory in combination with the largest correlation-consistent quintuple basis set augmented with the diffuse functions in the wlence range. Using the interaction potential, the spectroscopic parameters are accurately determined. The present Do, De, Re, ωe, αe and Be values are of 3.0956 eV, 3.1863 eV, 0.15223 nm, 1472.894 cm^-1, 0.07799 cm^-1 and 3.8717 cm^-1, respectively, which are in excellent agreement with the measurements. A total of 26 vibrational states is predicted when J = 0 by solving the radial Schroedinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when J = 0 are reported for the first time, which are in good accord with the available experiments. The total and various partial-wave cross sections are calculated for the elastic collisions between Si and D atoms in their ground states at 1.0× 10^-11-1.0×10^-3 a.u. when the two atoms approach each other along the SiD（χ^2П） potential energy curve. Four shape resonances are found in the total elastic cross sections, and their resonant energies are of 1.73×10^-5, 4.0×10^-5, 6.45×10^-5 and 5.5×10^-4 a.u., respectively. Each shape resonance in the total elastic cross sections is carefully investigated. 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 the higher partial waves, most of them are passed into oblivion by the strong s partial-wave elastic cross sections.
基金supported by the National Natural Science Foundation of China(Grant No.11074248)
文摘The influences of different buffer gas, neon and helium, on 199^Hg^＋ clock transition are compared in trapped 199^Hg^＋ linear trap. By the technique of time domain＇s Ramsey separated oscillatory fields, the buffer gas pressure frequency shifts of 199^Hg^＋ clock transition are measured to be （df/dPNe）（1/f） = 1.8 × 10^-8 Torr^-1 for neon and （df/dPHe） （1/f） = 9.1 × 10^-8 Torr^-1 for helium. Meanwhile, the line-width of 199^Hg^＋ clock transition spectrum with the buffer gas neon is narrower than that with helium at the same pressure. These experimental results show that neon is a more suitable buffer gas than helium in 199^Hg^＋ ions microwave frequency standards because of the 199^Hg^＋ clock transition is less sensitive to neon variations and the better cooling effect of neon. The optimum operating pressure for neon is found to be about 1.0 × 10^-5 Torr in our linear ion trap system.
