Quantum mechanical treatment of molecules. Part 5.—Calculations of the potential energy curve and molecular constants of LiH (X1∑+)

1969 ◽  
Vol 65 (0) ◽  
pp. 3121-3128 ◽  
Author(s):  
R. C. Sahni ◽  
B. C. Sawhney ◽  
M. J. Hanley
Keyword(s):  
Potential Energy ◽  
Mechanical Treatment ◽  
Potential Energy Curve ◽  
Quantum Mechanical ◽  
Energy Curve ◽  
Molecular Constants ◽  
Quantum Mechanical Treatment

Quantum‐Mechanical Potential‐Energy Curve for the Lowest 1Σu+ State of He2

1966 ◽  
Vol 44 (8) ◽  
pp. 2981-2984 ◽  
Author(s):  
D. R. Scott ◽  
E. M. Greenawalt ◽  
J. C. Browne ◽  
F. A. Matsen
Keyword(s):  
Potential Energy ◽  
Potential Energy Curve ◽  
Quantum Mechanical ◽  
Energy Curve

The B′2Σ+ → X2Σ+ systems of MgH and MgD

1976 ◽  
Vol 54 (18) ◽  
pp. 1898-1904 ◽  
Author(s):  
Walter J. Balfour ◽  
Hugh M. Cartwright
Keyword(s):  
High Resolution ◽  
Potential Energy ◽  
Dissociation Energy ◽  
Potential Energy Curve ◽  
Energy Levels ◽  
Rotational Energy ◽  
Energy Curve ◽  
Molecular Constants ◽  
Vibrational Levels

The B′2Σ+ → X2Σ+ systems in MgH and MgD have been studied in emission at high resolution. Vibrational and rotational analyses, which have been performed for 37 bands of MgH and 16 bands of MgD, provide data on the following vibrational levels of the B′ state: MgH, ν = 0–9; MgD, ν = 0–2, 4–6. The following molecular constants (in cm−1) have been determined for the B′ state: MgH, Tc = 22 410, ωc = 828.4, ωcxc = 11.8, Bc = 2.585, Dc = 1.2 × 10−4; MgD, Tc = 22 415, ωc = 598.1, ωcxc = 6.4, Bc = 1.346, Dc = 2.6 × 10−5. The dissociation energy, Dc, in the B′ state is estimated to be 10 900 cm−1 (MgH), 11 200 cm−1 (MgD). The RKR potential energy curve for the B′ state has been calculated. A correlation of the rotational perturbations in the B′ → X system with the positions of rotational energy levels in the A2Π and B′2Σ+ states has been made. Observations for the low-lying states of MgH are compared with similar available data for related hydrides.

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.

The Molecular Constants and Potential Energy Curve of the Ground StateX1Σ+in KLi

1998 ◽  
Vol 189 (2) ◽  
pp. 244-248 ◽  
Author(s):  
V. Bednarska ◽  
I. Jackowska ◽  
W. Jastrzębski ◽  
P. Kowalczyk
Keyword(s):  
Potential Energy ◽  
Potential Energy Curve ◽  
Energy Curve ◽  
Molecular Constants

The molecular constants and potential energy curve of the D1Π state in KLi

2003 ◽  
Vol 372 (1-2) ◽  
pp. 173-178 ◽  
Author(s):  
A. Grochola ◽  
W. Jastrzebski ◽  
P. Kowalczyk ◽  
P. Crozet ◽  
A.J. Ross
Keyword(s):  
Potential Energy ◽  
Potential Energy Curve ◽  
Energy Curve ◽  
Molecular Constants

An empirically corrected quantum mechanical potential energy curve of internal rotation of acryloyl fluoride, CH2=CH-CF=O

1993 ◽  
Vol 71 (5) ◽  
pp. 656-662 ◽  
Author(s):  
George R. De Maré ◽  
Yurii N. Panchenko ◽  
Alexander V. Abramenkov ◽  
Charles W. Bock
Keyword(s):  
Potential Energy ◽  
Internal Rotation ◽  
Potential Energy Curve ◽  
Rotational Constant ◽  
Quantum Mechanical ◽  
Energy Curve ◽  
Geometrical Parameters ◽  
Trans Conformer ◽  
Carbon Carbon Bond ◽  
Expansion Coefficients

The geometrical parameters of acryloyl fluoride were optimized completely at the MP2/6-31G* computational level for 17 points on the internal rotation potential energy (IRPE) curve for rotation around the formal single carbon–carbon bond. The expansion coefficients of the reduced rotational constant function F(φ) and the four, five, and six-term expansions of the IRPE function,[Formula: see text]were obtained from these data. The theoretical IRPE functions were then refined using only the experimental torsional transition frequencies in both the s-trans and s-cis wells. The IRPE functions obtained are compared with those in the literature, calculated at lower levels of theory in both the rigid and nonrigid rotation approximations. The best representation of the refined IRPE function is given by the six-term expansion with V1 = 71.7, V2 = 1944.8, V3 = 113.0, V4 = −122.8, V5 = −8.7, and V6 = 12.5 cm−1, respectively. From this IRPE function, one correctly predicts the s-trans conformer to be more stable with ΔH0 = 168 cm−1. The barrier to rotation from the s-trans to the s-cis positions, ΔH#, is 2048 cm−1 at 88° from the s-trans well. The advantages of using the nonrigid rotation approximation, based on high-quality quantum mechanical calculations that include correlation effects, to construct the effective IRPE function for molecules are emphasized.

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