作者: Mirjana Mladenović
DOI: 10.1016/S1386-1425(01)00669-2
关键词: Mathematical analysis 、 Eigenvalues and eigenvectors 、 Molecule 、 Adiabatic process 、 Reference frame 、 Chemistry 、 Gaussian 、 Vibration 、 Normal distribution 、 Classical mechanics 、 Hamiltonian (quantum mechanics)
摘要: We present two discrete variable representation (DVR) based methods for the determination of vibrational energy levels tetratomic molecules. Both are designed orthogonal internal coordinates in a body-fixed reference frame and make use DVR three angular variables. The DVRs allow construction fixed-angle three-mode Hamiltonian stretching vibrations. For each triples, eigenvalue problems solved by employing 3D radial DVR(6) approach real three-dimensional distributed Gaussian functions DVR(3) + DGB method. degrees freedom taken sequentially into account conjunction with contraction scheme resulting from several diagonalization/truncation steps. Vibrationally averaged geometries, expectation values rotational constants, adiabatic projection schemes developed this work molecules used to characterize calculated DGB.