Discrete variable approaches to tetratomic molecules: part I: DVR(6) and DVR(3) + DGB methods.

作者: Mirjana Mladenović

DOI: 10.1016/S1386-1425(01)00669-2

关键词: Mathematical analysisEigenvalues and eigenvectorsMoleculeAdiabatic processReference frameChemistryGaussianVibrationNormal distributionClassical mechanicsHamiltonian (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.

参考文章(65)
Mirjana Mladenović, Discrete variable approaches to tetratomic molecules: Part II: application to H2O2 and H2CO Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. ,vol. 58, pp. 809- 824 ,(2002) , 10.1016/S1386-1425(01)00670-9
Stuart Carter, Nicholas C. Handy, The vibrations of H2O2, studied by “multimode,” with a large amplitude motion Journal of Chemical Physics. ,vol. 113, pp. 987- 993 ,(2000) , 10.1063/1.481879
Dong H. Zhang, Qian Wu, John Z. H. Zhang, Michael von Dirke, Zlatko Bačić, Exact full-dimensional bound state calculations for (HF) 2 , (DF) 2 , and HFDF Journal of Chemical Physics. ,vol. 102, pp. 2315- 2325 ,(1995) , 10.1063/1.468719
Max Born, Das Adiabatenprinzip in der Quantenmechanik European Physical Journal. ,vol. 40, pp. 167- 192 ,(1927) , 10.1007/BF01400360
Matthew J. Bramley, Tucker Carrington, A general discrete variable method to calculate vibrational energy levels of three‐ and four‐atom molecules The Journal of Chemical Physics. ,vol. 99, pp. 8519- 8541 ,(1993) , 10.1063/1.465576
David W. Schwenke, Variational Calculations of Rovibrational Energy Levels and Transition Intensities for Tetratomic Molecules The Journal of Physical Chemistry. ,vol. 100, pp. 2867- 2884 ,(1996) , 10.1021/JP9525447