A study of series of force constants in the B3u and B2g symmetry species of s-tetrazine, using the display method
作者： I.Lorite Villacreces , M.Fernandez Gomez , J.J.Lopez Gonzalez , A.Cardenete Espinosa
DOI: 10.1016/0584-8539(87)80009-0
关键词:
摘要: Abstract The different sets of force constants compatible with the solution 2 × secular determinants for s -tetrazine molecule have been studied. In order to obtain constant values we prepared a program designed “display method” using as input data elements G matrix, vibrational frequencies and range non-diagonal constants. criteria adopted in choose most physically plausible solutions thus obtained were, firstly, relative magnitude and, secondly, description normal modes arrived at through potential energy distribution matrices.
harvard.edu
elsevier.com
researchgate.net 
sci-hub.se 参考文章(15)
W. J. Potts, Purification of Hydrocarbons for Use as Solvents in Far Ultraviolet Spectroscopy The Journal of Chemical Physics. ,vol. 20, pp. 809- 810 ,(1952) , 10.1063/1.1700572
Thomas B. Malloy, L. A. Carreira, A potential surface for the two low-frequency out-of-plane modes of s-tetrazine The Journal of Chemical Physics. ,vol. 68, pp. 2674- 2678 ,(1978) , 10.1063/1.436102
V.A Job, K.K Innes, The geometric structure of s-tetrazine and its change on electronic excitation Journal of Molecular Spectroscopy. ,vol. 71, pp. 299- 311 ,(1978) , 10.1016/0022-2852(78)90087-5
Richard L. Hilderbrandt, S vectors for torsional coordinates in polyatomic molecules Journal of Molecular Spectroscopy. ,vol. 44, pp. 599- 601 ,(1972) , 10.1016/0022-2852(72)90268-8
J.L. Duncan, I.M. Mills, The calculation of force constants and normal coordinates—IV XH4 and XH3 molecules Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. ,vol. 20, pp. 523- 546 ,(1964) , 10.1016/0371-1951(64)80047-3
R.C. Lord, A.L. Marston, Foil A. Miller, Infra-red and Raman spectra ot the diazines Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. ,vol. 9, pp. 113- 125 ,(1957) , 10.1016/0371-1951(57)80205-7
Peter Pulay, Geza Fogarasi, Frank Pang, James E. Boggs, Systematic AB Initio Gradient Calculation of Molecular Geometries, Force Constants, and Dipole Moment Derivatives Journal of the American Chemical Society. ,vol. 101, pp. 2550- 2560 ,(1979) , 10.1021/JA00504A009
Donald V. Brumbaugh, K.K. Innes, Single vibronic level fluorescence and relaxation spectra of s-tetrazine-d0 and d2 vapors Chemical Physics. ,vol. 59, pp. 413- 437 ,(1981) , 10.1016/0301-0104(81)85183-X
Willis B. Person, Bryce Crawford, A Geometric Visualization of Normal‐Coordinate Transformations. Application to the Calculation of Bond‐Moment Parameters and Force Constants The Journal of Chemical Physics. ,vol. 26, pp. 1295- 1301 ,(1957) , 10.1063/1.1743511
L.A. Franks, A.J. Merer, K.K. Innes, Analysis of the infrared and raman spectra of s-tetrazine-d0 and -d2 Journal of Molecular Spectroscopy. ,vol. 26, pp. 458- 464 ,(1968) , 10.1016/S0022-2852(68)80060-8