Interpretation of Semiclassical Transition Moments through Wave Function Expansion of Dipole Moment Functions with Applications to the OH Stretching Spectra of Simple Acids and Alcohols

2015 ◽  
Vol 119 (20) ◽  
pp. 4834-4845 ◽  
Author(s):  
Hirokazu Takahashi ◽  
Kaito Takahashi ◽  
Satoshi Yabushita
Keyword(s):  
Wave Function ◽  
Dipole Moment ◽  
Transition Moments ◽  
Function Expansion ◽  
Moment Functions

Ab initio study of the anharmonic properties of dipole moment functions of ammonia and the oxonium ion

1988 ◽  
Vol 53 (10) ◽  
pp. 2175-2190 ◽  
Author(s):  
Petr Pracna ◽  
Zdeněk Havlas
Keyword(s):  
Experimental Data ◽  
Dipole Moment ◽  
Ab Initio ◽  
Reasonable Agreement ◽  
Ab Initio Study ◽  
Transition Moments ◽  
Wide Range ◽  
Moment Functions ◽  
Vibrational Bands ◽  
Electronic Ground

Ab initio SCF electric dipole moment functions of the electronic ground states of ammonia and the oxonium ion are determined over a wide range of vibrational coordinates. The dipole moment functions are used within the framework of the nonrigid invertor Hamiltonian to evaluate transition moments for various types of vibrational bands. Reasonable agreement with experimental data for ammonia is achieved by scaling the dipole moment function. Several new transition moments for combination and hot bands are predicted.

Lifetimes and transition dipole moment functions of NaK low lying singlet states: Empirical and ab initio approach

1998 ◽  
Vol 109 (16) ◽  
pp. 6725-6735 ◽  
Author(s):  
M. Tamanis ◽  
M. Auzinsh ◽  
I. Klincare ◽  
O. Nikolayeva ◽  
R. Ferber ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Transition Dipole Moment ◽  
Transition Dipole ◽  
Singlet States ◽  
Moment Functions ◽  
Ab Initio Approach

Anab initioCalculation of the Dipole Moment Surfaces and the Vibrational Transition Moments of the H2Te Molecule

1997 ◽  
Vol 181 (1) ◽  
pp. 108-118 ◽  
Author(s):  
Igor N. Kozin ◽  
Per Jensen ◽  
Yan Li ◽  
Robert J. Buenker ◽  
Gerhard Hirsch ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Vibrational Transition ◽  
Transition Moments
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