Accurate ab initio potential curves using bond functions

1983 ◽  
Vol 78 (8) ◽  
pp. 5264-5266 ◽  
Author(s):  
James S. Wright ◽  
Richard J. Williams
Keyword(s):  
Ab Initio ◽  
Bond Functions ◽  
Potential Curves

Study of potential curves by UHF type methods. CH4 molecule and its dissociation products

1986 ◽  
Vol 51 (4) ◽  
pp. 731-737
Author(s):  
Viliam Klimo ◽  
Jozef Tiňo
Keyword(s):  
Experimental Data ◽  
Quantum Chemistry ◽  
High Energy ◽  
Basis Set ◽  
Electronic Correlation ◽  
Exact Methods ◽  
Energy Parameters ◽  
Bond Functions ◽  
The Individual ◽  
Potential Curves

Geometry and energy parameters of the individual dissociation intermediate steps of CH4 molecule, parameters of the barrier to linearity and singlet-triplet separation of the CH2 molecule have been calculated by means of the UMP method in the minimum basis set augmented with the bond functions. The results agree well with experimental data except for the geometry of CH2(1A1) and relatively high energy values of CH(2II) and CH2(1A1) where the existence of two UHF solutions indicates a necessity of description of the electronic correlation by more exact methods of quantum chemistry.

Ab initio potential curves, dipole moments, and transition probabilities for the low‐lying states of arsenic oxide

1995 ◽  
Vol 103 (1) ◽  
pp. 234-244 ◽  
Author(s):  
Aleksey B. Alekseyev ◽  
Abani B. Sannigrahi ◽  
Heinz‐Peter Liebermann ◽  
Robert J. Buenker ◽  
Gerhard Hirsch
Keyword(s):  
Ab Initio ◽  
Transition Probabilities ◽  
Dipole Moments ◽  
Arsenic Oxide ◽  
Potential Curves

Ab initio MP2 study of the HF ... ClF complex using various extended basis sets and bond functions

1996 ◽  
Vol 93 (6) ◽  
pp. 333-342
Author(s):  
Josefredo R. Pliego ◽  
Stella M. Resende ◽  
Wagner B. Almeida
Keyword(s):  
Ab Initio ◽  
Basis Sets ◽  
Bond Functions ◽  
Extended Basis

Adjustment of Ab Initio Potential Curves

1967 ◽  
Vol 47 (11) ◽  
pp. 4820-4823 ◽  
Author(s):  
D. J. Klein ◽  
E. M. Greenawalt ◽  
F. A. Matsen
Keyword(s):  
Ab Initio ◽  
Potential Curves
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