The calculation of force constants and normal coordinates—IV XH4 and XH3 molecules

Abstract Normal coordinate calculations of XH 4 and XH 3 molecules are reviewed and discussed. It is shown that for most of these molecules the true values of the force constants in the most General Harmonic Force Field can be uniquely determined only by making use of vibration-rotation interaction constants. It is emphasized that without these extra data the GFF is not determined. The results are compared with various model force fields for these molecules.

[1]  B. Crawford,et al.  A Geometric Visualization of Normal‐Coordinate Transformations. Application to the Calculation of Bond‐Moment Parameters and Force Constants , 1957 .

[2]  J. Linnett,et al.  Molecular force fields. Part VIII. The vibration frequencies of some octahedral XY6 molecules , 1949 .

[3]  H. L. Welsh,et al.  THE ν2 RAMAN BAND OF METHANE , 1955 .

[4]  I. Mills.  A model for stretch-bend interactions in molecular force fields , 1963 .

[5]  I. Mills.  The calculations of accurate normal co-ordinates—I: General theory and application to methane , 1960 .

[6]  J. Linnett,et al.  Molecular force fields. II. The force field of the tetrahalides of the Group IV elements , 1948 .

[7]  E. K. Plyler,et al.  VIBRATION–ROTATION BANDS OF AMMONIA: II. THE MOLECULAR DIMENSIONS AND HARMONIC FREQUENCIES OF AMMONIA AND DEUTERATED AMMONIA , 1957 .

[8]  H. H. Nielsen,et al.  The low-frequency vibration rotation bands of the ammonia molecule☆ , 1959 .

[9]  E. E. Bell,et al.  The Forbidden Transition ν 2 in the Infrared Spectrum of Methane , 1953 .

[10]  H. L. Welsh,et al.  ROTATIONAL STRUCTURE OF THE $\nu_{3}$ RAMAN BAND OF METHANE , 1952 .

[11]  L. P. Lindeman,et al.  Rotational Constants of GeH3D and GeHD3 , 1954 .

[12]  H. H. Nielsen,et al.  The Fundamental Absorption Bands in the Infrared Spectrum of Phosphine , 1953 .

[13]  C. Wu,et al.  Infra-red absorption spectra of AsH3, AsD3 and PD3 , 1939 .

[14]  L. P. Lindeman,et al.  The Vibrational Spectra of Some Deuterated Germanes1 , 1956 .

[15]  E. B. Wilson,et al.  Approximate Treatment of the Effect of Centrifugal Distortion on the Rotational Energy Levels of Asymmetric‐Rotor Molecules , 1952 .

[16]  L. H. Jones,et al.  Infrared spectrum and molecular constants of CT4 , 1958 .

[17]  J. Linnett,et al.  Molecular force fields. Part III.—The vibration frequencies of some planar XY3 molecules , 1948 .

[18]  T. Simanouti.  The Normal Vibrations of Polyatomic Molecules as Treated by Urey‐Bradley Field , 1949 .

[19]  J. Linnett,et al.  Molecular force fields. Part IV.—The application of the orbital valency force field to tetrahedral halides , 1948 .

[20]  T. Simanouti.  The Normal Vibrations of Polyatomic Molecules as Calculated by Urey‐Bradley Field. III. A Table of Force Constants , 1949 .

[21]  J. Scherer,et al.  Transferability of Urey‐Bradley Force Constants. I. Calculation of Force Constants on a Digital Computer , 1960 .

[22]  E. K. Plyler,et al.  v3 Band of Methane , 1957 .

[23]  R. A. Olafson,et al.  THE RAMAN SPECTRUM OF METHANE-d4 , 1960 .

[24]  L. H. Jones,et al.  Force constants of methane. Infrared spectra and thermodynamic functions of isotopic methanes , 1959 .

[25]  J. Overend,et al.  Adaptation of the Urey—Bradley Force Field to NH3, PH3, SbH3, and AsH3 , 1963 .

[26]  T. R. Thomas,et al.  RAMAN SPECTROSCOPY OF LOW PRESSURE GASES AND VAPORS , 1952 .

[27]  J. Scherer,et al.  Transferability of Urey‐Bradley Force Constants. II. Carbonyl Halides and Related Molecules , 1960 .

[28]  S. Sundaram,et al.  Potential Energy Constants, Rotational Distortion Constants, and Thermodynamic Properties for NH3, ND3; PH3, PD3; AsH3, and AsD3 , 1960 .

[29]  J. Herranz,et al.  Potential energy constants and rotational distortion constants for SiH4, SiD4, GeH4, and GeD4 , 1961 .

[30]  W. T. King.  Quadratic Potential Function for Ammonia , 1962 .

[31]  J. H. Meal,et al.  Infrared Spectra of Some Deuterated Silanes , 1956 .

[32]  E. B. Wilson,et al.  Theory of Centrifugal Distortion Constants of Polyatomic Rotor Molecules , 1953 .

[33]  J. Linnett,et al.  Molecular force fields. I. The structure of the water molecule , 1948 .

[34]  T. Simanouti.  The Normal Vibrations of Polyatomic Molecules as Calculated by Urey‐Bradley Field. II. Vibrations of Polythene, Ethane, and Their Deuterium Compounds , 1949 .

[35]  H. H. Nielsen,et al.  The Fundamental Absorption Bands in the Infrared Spectrum of Stibine and Deuterated Stibine , 1953 .

[36]  E. E. Bell,et al.  The Rotational Spectra of Regular and Deuterated Phosphine and Arsine in the Region between 50 and 200 K , 1953 .