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30 results on '"Xinchuan Huang"'

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1. The anharmonic quartic force field infrared spectra of hydrogenated and methylated PAHs

2. Towards completing the cyclopropenylidene cycle: rovibrational analysis of cyclic N3+, CNN, HCNN+, and CNC−

3. On the use of quartic force fields in variational calculations

4. Comparison of quantum, classical, and ring-polymer molecular dynamics infra-red spectra of Cl−(H2O) and H+(H2O)2

5. The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: naphthalene, anthracene, and tetracene

6. Linear transformation of anharmonic molecular force constants between normal and Cartesian coordinates

7. Tests of MULTIMODE calculations of rovibrational energies of CH4

8. Comparison of classical, new corrected-classical, and semiclassical IR spectra of non-rotating H2O with quantum calculations

9. A theoretical study of vibrational mode coupling in H5O2+

10. Ab initio potential energy surface and rovibrational energies of H3O+ and its isotopomers

11. The anharmonic quartic force field infrared spectra of five non-linear polycyclic aromatic hydrocarbons: Benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene

12. An isotopic-independent highly accurate potential energy surface for CO2 isotopologues and an initial (12)C(16)O2 infrared line list

13. Vibrational frequencies and spectroscopic constants from quartic force fields for cis-HOCO: the radical and the anion

14. The trans-HOCO radical: quartic force fields, vibrational frequencies, and spectroscopic constants

15. Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer

16. A procedure for computing accurate ab initio quartic force fields: Application to HO2+ and H2O

17. Quantum studies of the vibrations in H3O2- and D3O2

18. Highly accurate potential energy surface, dipole moment surface, rovibrational energy levels, and infrared line list for 32S16O2 up to 8000 cm−1

19. Anharmonic rovibrational calculations of singlet cyclic C4 using a new ab initio potential and a quartic force field

20. Protonated nitrous oxide, NNOH+: Fundamental vibrational frequencies and spectroscopic constants from quartic force fields

21. Accurate ab initio quartic force fields of cyclic and bent HC2N isomers

22. Rovibrational spectra of ammonia. II. Detailed analysis, comparison, and prediction of spectroscopic assignments for 14NH3,15NH3, and 14ND3

23. Rovibrational spectra of ammonia. I. Unprecedented accuracy of a potential energy surface used with nonadiabatic corrections

24. The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4→H2+CH3 reaction

25. Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: Application to H2O, N2H+, NO2+, and C2H2

26. Communication: Prediction of the rate constant of bimolecular hydrogen exchange in the water dimer using an ab initio potential energy surface

27. Accurate ab initio quartic force fields for NH[sub 2]−] and CCH[sup −] and rovibrational spectroscopic constants for their isotopologs

28. An accurate global potential energy surface, dipole moment surface, and rovibrational frequencies for NH3

30. The vibrational predissociation spectra of the H5O2+∙RGn(RG=Ar,Ne) clusters: Correlation of the solvent perturbations in the free OH and shared proton transitions of the Zundel ion

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