Chemistry, Physical
; Physics, Atomic, Molecular & Chemical
研究领域[WOS]:
Chemistry
; Physics
英文摘要:
The numerical properties of quantum grid methods applying the Fourier series and Legendre polynomials as angular basis sets for triatomic molecule calculations are compared. The three-dimensional time-dependent wavepacket calculations (J = 0) by using relaxation technique are performed to obtain the lowest vibrational eigenvalues of ground electronic states of OBrO and van der Waals (NaFH)-F-... molecules. For the OBrO molecule with a deep well potential along bending mode, the numerical models using the Fourier series with fast Fourier transform technique as the angular basis set are very efficient. And the Legendre polynomials is appropriate to describe the (NaFH)-F-... molecule with a floppy potential along bending mode. (c) 2005 Elsevier B.V. All rights reserved.
1.Dalian Univ Technol, Dept Phys, Dalian 116024, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation:
Yuan, KJ,Sun, ZG,Wang, SM,et al. On using Fourier series and Legendre polynomials as angular basis sets for nonrotating triatomic molecules[J]. CHEMICAL PHYSICS LETTERS,2005,414(1-3):180-184.
