The ab initio calculated dipole moment surface and overtone relative intensities of CH chromophore in CHCl3

2000 ◽  
Vol 112 (17) ◽  
pp. 7484-7489 ◽  
Author(s):  
Hai Lin ◽  
Lan-feng Yuan ◽  
Sheng-gui He ◽  
Xiao-gang Wang ◽  
Qing-Shi Zhu
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Calculated Dipole Moment

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

scholarly journals A new ab initio ground-state dipole moment surface for the water molecule

2008 ◽  
Vol 128 (4) ◽  
pp. 044304 ◽  
Author(s):  
Lorenzo Lodi ◽  
Roman N. Tolchenov ◽  
Jonathan Tennyson ◽  
A. E. Lynas-Gray ◽  
Sergei V. Shirin ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Water Molecule ◽  
Ab Initio ◽  
Ground State ◽  
Ground State Dipole Moment

scholarly journals Microwave Spectrum, Dipole Moment, Planarity and Stability of syn-Oxalyl Fluoride. Ab Initio Computations of the anti--syn Equilibrium of Oxalyl Fluoride.

1995 ◽  
Vol 49 ◽  
pp. 172-181 ◽  
Author(s):  
K.-M. Marstokk ◽  
Harald Møllendal ◽  
Sture Nordholm ◽  
Per Halfdan Nielsen ◽  
Alf Claesson ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Microwave Spectrum ◽  
Ab Initio Computations

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.

Ab initio Calculation of the Dipole Moment Function of the OH Radical Ground State

2018 ◽  
Vol 12 (6) ◽  
pp. 970-976
Author(s):  
S. O. Adamson ◽  
D. D. Kharlampidi ◽  
G. V. Golubkov ◽  
M. I. Manzhelii ◽  
S. S. Nabiev ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Ground State ◽  
Ab Initio Calculation ◽  
Moment Function ◽  
Oh Radical

AB initio SCF calculation of the force constants and the dipole moment derivatives in methanol

1973 ◽  
Vol 22 (1) ◽  
pp. 68-70 ◽  
Author(s):  
Tae-Kyu Ha ◽  
R. Meyer ◽  
Hs.H. Günthard
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Force Constants
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