Rotational analysis and deperturbation of the C2Σ+–X2Σ+ band systems of BeH and BeD

1983 ◽  
Vol 61 (4) ◽  
pp. 641-655 ◽  
Author(s):  
R. Colin ◽  
C. Dreze ◽  
M. Steinhauer
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Substantial Improvement ◽  
Interaction Matrix ◽  
Energy Curve ◽  
Rotational Analysis ◽  
Molecular Constants ◽  
Interaction Matrix Element ◽  
Condon Factors ◽  
Potential Energy Minimum

A new C2Σ+–X2Σ+ transition of BeH and BeD is observed in a beryllium are in hydrogen or deuterium gas mixed with argon. The rotational analysis of the most intense of these strongly red degraded bands, which involve ν′ = 0–2 for BeH and ν′ = 0 for BeD, allows one to derive molecular constants for the new C2Σ+ state. The latter has a large internuclear equilibrium distance (re = 2.301 Å) and a shallow potential energy minimum [Formula: see text]. The principal molecular constants determined are:C2Σ+Tc = 30 953.94 cm−1[Formula: see text]Rotational perturbations between the C2Σ+ and A2Π states are observed in the C–X bands of BeH and BeD and in two new A–X bands of BeH (4–4 and 5–5) which have also been observed and analyzed. These perturbations are treated by a matrix approach and yield a value for the interaction matrix element [Formula: see text].The C–X bands analyzed involve the higher vibrational levels of the X2Σ+ state and allow, therefore, a substantial improvement of the ground state molecular constants to be made and a good Rydberg–Klein–Rees (RKR) potential energy curve to be calculated. The limiting curve of the predissociation confirms the previous value of the dissociation energy [Formula: see text] and indicates that a small maximum, less than 200 cm−1, could exist at [Formula: see text] in the ground state potential energy curve.Franck–Condon factors for the C2Σ+–X2Σ+ bands of BeH and BeD are also calculated.

The D–X system of the CuI molecule

1992 ◽  
Vol 70 (9) ◽  
pp. 764-771 ◽  
Author(s):  
G. P. Mishra ◽  
V. B. Singh ◽  
S. B. Rai
Keyword(s):  
Fine Structure ◽  
Potential Energy ◽  
Potential Energy Curve ◽  
Weighted Least Squares ◽  
Energy Curve ◽  
Molecular Constants ◽  
Least Squares Fit ◽  
Condon Factors ◽  
Franck Condon ◽  
Π State

The fine structure of the D–X system of the CuI molecule has been reinvestigated following a doubtful and incomplete analysis of this system by Nair and Upadhya. The rotational structure was photographed in emission in the second order of a 10.6 m grating spectrograph with 0.33 Å/mm dispersion. Though the transition of the system was found to be the same as suggested by Nair and Upadhya, the molecular constants are considerably modified. The various molecular constants (cm−1) determined for the D1π state by using a weighted least-squares-fit computer program are as follows: Bc, 0.067 040(4); αc, 0.000 420(4); Dc, 0.250 × 10−7(3); q, −0.000 272(1); rc, 2.445 02(6) Å (1 Å = 10−10 m). The potential energy curve for the D1π state and Franck–Condon factors and r-centroids for the D–X system have also been reported.

Accurate Potential Energy Curve for B2. Ab Initio Elucidation of the Experimentally Elusive Ground State Rotation-Vibration Spectrum

2012 ◽  
Vol 116 (7) ◽  
pp. 1717-1729 ◽  
Author(s):  
Laimutis Bytautas ◽  
Nikita Matsunaga ◽  
Gustavo E. Scuseria ◽  
Klaus Ruedenberg
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Ground State ◽  
Potential Energy Curve ◽  
Vibration Spectrum ◽  
Energy Curve

Potential energy curve of the ground state of the titanium dimer

1999 ◽  
Vol 461-462 ◽  
pp. 351-357 ◽  
Author(s):  
Yoshi-ichi Suzuki ◽  
Takeshi Noro ◽  
Fukashi Sasaki ◽  
Hiroshi Tatewaki
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Potential Energy Curve ◽  
Energy Curve

Rotational Analysis of the lΠ–XlΣ+ System of C80Se

1974 ◽  
Vol 52 (9) ◽  
pp. 813-820 ◽  
Author(s):  
René Stringat ◽  
Jean-Paul Bacci ◽  
Marie-Hélène Pischedda
Keyword(s):  
Emission Spectrum ◽  
Ground State ◽  
High Frequency ◽  
Rotational Analysis ◽  
Molecular Constants ◽  
High Frequency Discharge ◽  
Perturbed State ◽  
Simple Evaluation ◽  
Π State

The strongly perturbed 1Π–X1Σ+ system of C80Se has been observed in the emission spectrum of a high frequency discharge through selenium and carbon traces in a neon atmosphere. The analysis of five bands yields, for the molecular constants of the ground state, the values Be″ = 0.5750 cm−1, [Formula: see text], αe″ = 0.00379 cm−1, re″ = 1.676 Å, ΔG″(1/2) = 1025.64 cm−1, and ΔG″(3/2) = 1015.92 cm−1. The numerous perturbations in the 1Π state prohibit the simple evaluation of the constants of the perturbed state and of the perturbing ones.

scholarly journals The λ 4502 Band of NH

1935 ◽  
Vol 151 (874) ◽  
pp. 602-609 ◽  
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Potential Energy Curve ◽  
Energy Curve ◽  
Current Discharge

From a consideration of the possible electron configurations in the NH molecule Mulliken predicted a stable 1 Ʃ + state lying about 1·9 volts above the ground state 3 Ʃ - . It is therefore to be anticipated that tran­sitions to this level from the known 1 II level will be observed simultaneously with the known 1 II → 1 ∆ transition. Mulliken estimated the shape of the potential energy curve for the 1 Ʃ + state; this corresponds to the existence of a 1 II → 1 Ʃ + band degraded to the red and lying in the neighbourhood of λ 4100. The plates from which the 1 II → 1 ∆ band was analysed were therefore examined for evidence of the 1 II → 1 Ʃ + band. After eliminating the numerous lines of the intense secondary spectrum of hydrogen which occurs in this region there remained only five unidentified lines. These are now seen to be the most intense lines of the Q branch of the λ 4502 band. The plates record the spectrum of a heavy current discharge in hydrogen containing a trace of nitrogen.

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