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

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.

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

The theoretical determination of the B 1Πu potential energy curve for Li2

1977 ◽  
Vol 66 (3) ◽  
pp. 1135-1140 ◽  
Author(s):  
Luis R. Kahn ◽  
Thom H. Dunning ◽  
Nicholas W. Winter ◽  
William A. Goddard
Keyword(s):  
Potential Energy ◽  
Potential Energy Curve ◽  
Energy Curve ◽  
Theoretical Determination

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

DFT/TDDFT investigation on the UV-vis absorption and fluorescence properties of alizarin dye

2015 ◽  
Vol 17 (9) ◽  
pp. 6374-6382 ◽  
Author(s):  
Anna Amat ◽  
Costanza Miliani ◽  
Aldo Romani ◽  
Simona Fantacci
Keyword(s):  
Potential Energy ◽  
Potential Energy Curve ◽  
Emission Spectra ◽  
Fluorescence Properties ◽  
Energy Curve ◽  
Vibrational Modes

Potential energy curve for the ESIPT. Top inset: vibrationally resolved emission spectra computed for both tautomers. Bottom insets: main vibrational modes.

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