An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules

2000 ◽  
Vol 112 (6) ◽  
pp. 2668-2683 ◽  
Author(s):  
Kenneth Ruud ◽  
Per-Olof Åstrand ◽  
Peter R. Taylor
Keyword(s):  
Zero Point ◽  
Polyatomic Molecules ◽  
Wave Functions ◽  
Molecular Properties ◽  
Efficient Approach

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.

scholarly journals Franck-Condon factors based on anharmonic vibrational wave functions of polyatomic molecules

2006 ◽  
Vol 125 (1) ◽  
pp. 014109 ◽  
Author(s):  
Valerie Rodriguez-Garcia ◽  
Kiyoshi Yagi ◽  
Kimihiko Hirao ◽  
Suehiro Iwata ◽  
So Hirata
Keyword(s):  
Polyatomic Molecules ◽  
Wave Functions ◽  
Condon Factors ◽  
Franck Condon

Comparison of diborane molecular properties from minimum basis set and extended Slater orbital wave functions

1972 ◽  
Vol 94 (13) ◽  
pp. 4461-4467 ◽  
Author(s):  
Edward A. Laws ◽  
Richard M. Stevens ◽  
William N. Lipscomb
Keyword(s):  
Wave Functions ◽  
Molecular Properties ◽  
Basis Set ◽  
Slater Orbital

A general toolbox for the calculation of higher-order molecular properties using SCF wave functions at the one-, two- and four-component levels of theory

2012 ◽  
Author(s):  
Kenneth Ruud ◽  
Radovan Bast ◽  
Bin Gao ◽  
Andreas J. Thorvaldsen ◽  
Ulf Ekström ◽  
...  
Keyword(s):  
Higher Order ◽  
Wave Functions ◽  
Molecular Properties ◽  
The One
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