Ab initio quadratic, cubic and quartic force constants for the calculation of spectroscopic constants

1985 ◽  
Vol 121 (4-5) ◽  
pp. 321-329 ◽  
Author(s):  
J.F. Gaw ◽  
N.C. Handy
Keyword(s):  
Ab Initio ◽  
Force Constants ◽  
Spectroscopic Constants

Ab initio computation of force constants. The second and third period hydrides

1975 ◽  
Vol 63 (8) ◽  
pp. 3632-3638 ◽  
Author(s):  
H. Bernhard Schlegel ◽  
Saul Wolfe ◽  
Fernando Bernardi
Keyword(s):  
Ab Initio ◽  
Force Constants ◽  
Ab Initio Computation

Spectroscopic constants for tritiated and deuterated

1984 ◽  
Vol 62 (12) ◽  
pp. 1871-1874 ◽  
Author(s):  
Grady D. Carney
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Zero Point ◽  
Wave Functions ◽  
Spectroscopic Constants ◽  
Vibration Rotation

Theoretical vibration–rotation coefficients for tritiated and deuterated [Formula: see text] are reported for Carney and Porter's ab initio electronic CI potential energy surface. In the calculation of coefficients connecting the zero-point and fundamental states of vibration, accurate vibrational CI wave functions, consisting of 220 configuration functions, were used.

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