Theoretical prediction of the potential curves for the lowest‐lying states of the isovalent diatomics CN+, Si2, SiC, CP+, and SiN+ using the ab initio MRD‐CI method

1980 ◽  
Vol 72 (10) ◽  
pp. 5437-5445 ◽  
Author(s):  
Pablo J. Bruna ◽  
Sigrid D. Peyerimhoff ◽  
Robert J. Buenker
Keyword(s):  
Theoretical Prediction ◽  
Ab Initio ◽  
Potential Curves

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

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

The absorption spectrum of Ag I in the vacuum ultraviolet

1978 ◽  
Vol 361 (1706) ◽  
pp. 379-398 ◽  
Keyword(s):  
Absorption Spectrum ◽  
Synchrotron Radiation ◽  
Variational Method ◽  
Theoretical Prediction ◽  
Ab Initio ◽  
Absorption Spectra ◽  
Vacuum Ultraviolet ◽  
Rydberg Series ◽  
Hartree Fock ◽  
Doubly Excited

The absorption spectrum of Ag I between 550 Å and 1590 Å has been investigated by using synchrotron radiation as the source of continuum. Over 50 new transitions are reported, nearly all of which can be classified into Rydberg series due to excitation of one electron from the 4d subshell. Identifications are made by comparison with previous studies of the arc spectrum as well as with absorption spectra of related elements. Ab initio Hartree-Fock calculations have revealed the importance of treating 5s 5p 1 P based levels by a separate variational method. Doubly excited configurations are also found, but, in contrast to a previous theoretical prediction, double vacancy production within the 4d subshell is not found to be significant for Ag I.

Reduced double-minimum potential curves for XY3 pyramidal molecules

1985 ◽  
Vol 50 (7) ◽  
pp. 1519-1536 ◽  
Author(s):  
Vladimír Špirko ◽  
Svatopluk Civiš ◽  
Stanislav Beran ◽  
Petr Čársky ◽  
Jürgen Fabian
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Degree Of Approximation ◽  
Potential Functions ◽  
Potential Curve ◽  
Wide Range ◽  
Minimum Potential ◽  
High Degree ◽  
Range Of Values ◽  
Potential Curves

The reduced potential curve (RPC) method used by Jenc and Pliva for studying the diatomic potentials is adapted for three-parameter studies of the inversional double-minimum potential functions of XY3 pyramidal molecules. Reduced double-minimum potential curves (RDMPC's) of the first, second and third row hydrides (CH3-, NH3, OH3+; SiH3-, PH3, SH3+; GeH3-, AsH3, SeH3+) are constructed using CNDO/2 and ab initio MBPT(2) theoretical potentials. The theoretical RDMPC's corresponding to a group of isoelectronic hydrides coincide to a high degree of approximation, so that they can be represented by a single curve. Furthermore, there is a nearly perfect coincidence between the theoretical RDMPC's of the first row hydrides and the ammonia experimental RDMPC (the only curve known experimentally). To illustrate a practical use of the proposed RPC approach, several approximants to the genuine phosphine potential are constructed (over a wide range of values for the inversion motion coordinate) by combining the available experimental data and the calculated RDMPC's. The resulting potentials exhibit a very close coincidence.

Sign in / Sign up

Export Citation Format

Share Document