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

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

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.

Spectroscopy of the C2 molecule: Valence and Rydberg states in the 7–10 eV region. An ab initio study

2001 ◽  
Vol 79 (2-3) ◽  
pp. 653-671 ◽  
Author(s):  
P J Bruna ◽  
F Grein
Keyword(s):  
Absorption Band ◽  
Ab Initio ◽  
Hubble Space Telescope ◽  
Mixed Valence ◽  
Rydberg States ◽  
Ab Initio Study ◽  
Space Telescope ◽  
First Time ◽  
Potential Curves ◽  
Singlet Transition

The potential curves of selected valence and Rydberg states of C2 lying in the 7–10 eV region are reported for the first time. The states studied, using MRCI wave funtions, include (2–5)3,1Πu, (1–3)3Σ+g, (2–5)3Σ–g, (1–3)3Δg, and relevant quintet states. The f 3Σ–g, g3Δg, and F1Πu states observed in absorption from 8.88 to 9.25 eV by Herzberg et al. have originally been assumed to be πu ® 3s Rydberg states, with respect to a 3Πu(13Πu) for the triplets and to X1Σg+ for the singlet. Our calculations partially support such assignments: f 3 Σg– corresponding to 33Σg– has mixed valence σuσgπu 3πg and Rydberg σu 2σgπu 23s character, g 3Δg corresponding to 23 Δg has a valence σuσgπu 3πg structure, while F 1 Πu(21Πu) is confirmed to be a σu 2πu 33s state. The calculated f00-values for these bands are 0.027 for f¬ a, 0.051 for g ¬ a, and 0.098 for F ¬ X. The singlet–singlet transition F ¬ X constitutes the strongest absorption band reported so far for C2. Our theoretical value agrees with f00(F¬X) = 0.10 ± 0.01 derived indirectly from interstellar data collected by the Hubble Space Telescope. The 13Σg+ (σuσgπu 3πg) state at Te = 7.57 eV lies much higher than expected by experimentalists. PACS Nos.: 31.20T, 31.50, 33.20N, 33.70. PACS Nos.: 31.20T, 31.50, 33.20N, 33.70.

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

Adiabiatic ab initio potential curves for the B′ 1Σ+u state of H2

1975 ◽  
Vol 63 (1) ◽  
pp. 362-365 ◽  
Author(s):  
A. L. Ford ◽  
J. C. Browne ◽  
Edward J. Shipsey ◽  
Paul DeVries
Keyword(s):  
Ab Initio ◽  
Potential Curves
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