Quantum Calculations of Intramolecular IR Spectra of Ice Models Using Ab Initio Potential and Dipole Moment Surfaces

2012 ◽  
Vol 3 (24) ◽  
pp. 3671-3676 ◽  
Author(s):  
Hanchao Liu ◽  
Yimin Wang ◽  
Joel M. Bowman
Keyword(s):  
Dipole Moment ◽  
Ir Spectra ◽  
Ab Initio ◽  
Quantum Calculations

Quantum and classical IR spectra of (HCOOH)2, (DCOOH)2 and (DCOOD)2 using ab initio potential energy and dipole moment surfaces

2018 ◽  
Vol 212 ◽  
pp. 33-49 ◽  
Author(s):  
Chen Qu ◽  
Joel M. Bowman
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Ir Spectra ◽  
Ab Initio ◽  
Ir Spectrum ◽  
Quantum Calculation

Full-dimensional (24 modes) quantum calculation of the IR spectrum of (DCOOD)2, and comparison with classical MD one.

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
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