A global, high accuracy ab initio dipole moment surface for the electronic ground state of the water molecule

2011 ◽  
Vol 135 (3) ◽  
pp. 034113 ◽  
Author(s):  
Lorenzo Lodi ◽  
Jonathan Tennyson ◽  
Oleg L. Polyansky
Keyword(s):  
Dipole Moment ◽  
Water Molecule ◽  
Ab Initio ◽  
Ground State ◽  
High Accuracy ◽  
Electronic Ground State ◽  
Electronic Ground

Ab initio dipole moment and theoretical rovibrational intensities in the electronic ground state of PH3

2006 ◽  
Vol 239 (1) ◽  
pp. 71-87 ◽  
Author(s):  
Sergei N. Yurchenko ◽  
Miguel Carvajal ◽  
Walter Thiel ◽  
Per Jensen
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Ground State ◽  
Electronic Ground State ◽  
Electronic Ground

scholarly journals Radiative cooling of H3O+ and its deuterated isotopologues

2016 ◽  
Vol 18 (37) ◽  
pp. 26268-26274 ◽  
Author(s):  
Vladlen V. Melnikov ◽  
Sergei N. Yurchenko ◽  
Jonathan Tennyson ◽  
Per Jensen
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Ab Initio ◽  
Ground State ◽  
Theoretical Study ◽  
Electronic Ground State ◽  
Radiative Cooling ◽  
Radiative Lifetimes ◽  
Hydronium Ion ◽  
Electronic Ground

In conjunction with ab initio potential energy and dipole moment surfaces for the electronic ground state, we have made a theoretical study of the radiative lifetimes for the hydronium ion H3O+ and its deuterated isotopologues.

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

Noble gas hydrides in the triplet state: HNgCCO+ (Ng = He, Ne, Ar, Kr, and Xe)

2018 ◽  
Vol 20 (30) ◽  
pp. 20270-20279 ◽  
Author(s):  
Ayan Ghosh ◽  
Arijit Gupta ◽  
Rishabh Gupta ◽  
Tapan K. Ghanty
Keyword(s):  
Triplet State ◽  
Ab Initio ◽  
Ground State ◽  
Noble Gas ◽  
Electronic Ground State ◽  
Electronic Ground

Existence of noble gas-inserted ketenyl cations, HNgCCO+ (Ng = He, Ne, Ar, Kr, and Xe) species, with a triplet electronic ground state is predicted through ab initio calculations.

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