Ab initio calculations of infrared transition probabilities in the electronic ground states of AlF and AlF+

1984 ◽  
Vol 66 (1) ◽  
pp. 21-29 ◽  
Author(s):  
Robert Klein ◽  
Pavel Rosmus
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Transition Probabilities ◽  
Ground States ◽  
Electronic Ground

Ab initio calculations of infrared transition rates in the ground states of BF and BF+

1982 ◽  
Vol 92 (3) ◽  
pp. 250-256 ◽  
Author(s):  
Pavel Rosmus ◽  
Hans-Joachim Werner ◽  
Michael Grimm
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ground States ◽  
Transition Rates

Ab initio calculations of radiative transition probabilities in SH, SH+, and SH−

1985 ◽  
Vol 83 (9) ◽  
pp. 4661-4667 ◽  
Author(s):  
Jörg Senekowitsch ◽  
Hans‐Joachim Werner ◽  
Pavel Rosmus ◽  
Ernst‐Albrecht Reinsch ◽  
S. V. ONeil
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Transition Probabilities ◽  
Radiative Transition

Accurate ab initio calculations of the ground states of FeC, FeC+, and FeC−

2010 ◽  
Vol 132 (19) ◽  
pp. 194312 ◽  
Author(s):  
Demeter Tzeli ◽  
Aristides Mavridis
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ground States

The electronic structures, geometries, and relative energies of some N2H2 and N2H2+ systems

1977 ◽  
Vol 55 (2) ◽  
pp. 350-354 ◽  
Author(s):  
N. Colin Baird ◽  
David A. Wernette
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Configuration Interaction ◽  
Electronic Structures ◽  
Ground States ◽  
Heat Of Formation ◽  
Ionization Potentials ◽  
Basis Set ◽  
Relative Stabilities ◽  
Positive Ions

Ab initio calculations using the 4-31G basis set and extensive configuration interaction are reported for the 1Ag state of trans-diimide (1), the 3A″ and 1A1 states of 1,1-dihydrodiazine (2), and the ground states of the positive ions of these systems and of cis-diimide. In all cases the geometries have been optimized. The relative stabilities of these systems are discussed, with particular reference to the heat of formation of trans-1 and to the ionization potentials of 1 and 2.

Ab initio calculations of the electronic structure of the ground states of HBeHe+ and BeHe22+

2007 ◽  
Vol 442 (4-6) ◽  
pp. 194-200 ◽  
Author(s):  
Alister J. Page ◽  
David J.D. Wilson ◽  
Ellak I. von Nagy-Felsobuki
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ground States

Global Analytical Potential Energy Surface for the Electronic Ground State of NH3 from High Level ab Initio Calculations

2013 ◽  
Vol 117 (32) ◽  
pp. 7502-7522 ◽  
Author(s):  
Roberto Marquardt ◽  
Kenneth Sagui ◽  
Jingjing Zheng ◽  
Walter Thiel ◽  
David Luckhaus ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ground State ◽  
Energy Surface ◽  
Electronic Ground State ◽  
Analytical Potential ◽  
High Level ◽  
Electronic Ground
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