scholarly journals Ab initio calculation of the rotational spectrum of methane vibrational ground state

2012 ◽  
Vol 136 (17) ◽  
pp. 174309 ◽  
Author(s):  
P. Cassam-Chenaï ◽  
J. Liévin
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Ab Initio Calculation ◽  
Rotational Spectrum ◽  
Vibrational Ground State

scholarly journals Methyl Internal Rotation Fine Structure in the Ground State Rotational Spectrum of Gauche Butane

1990 ◽  
Vol 45 (8) ◽  
pp. 989-994 ◽  
Author(s):  
Kirsten Vormann ◽  
Helmut Dreizler ◽  
Hans Hübner ◽  
Wolfgang Hüttner
Keyword(s):  
Fine Structure ◽  
Internal Rotation ◽  
Barrier Height ◽  
Ground State ◽  
High Accuracy ◽  
Rotational Spectrum ◽  
Frequency Range ◽  
Vibrational Ground State ◽  
Rotation Parameters

Abstract The methyl torsional fine structure in the rotational spectrum of gauche butane in the vibrational ground state was investigated in the frequency range between 10 and 141 GHz. Using the internal axis method (IAM) in the formulation of Woods, all internal rotation parameters were determined with high accuracy. The barrier height of the methyl internal rotation was determined to 11.34 (29) kJ/mol (2.710 (69) kcal/mol)

Ab initio Calculation of the Dipole Moment Function of the OH Radical Ground State

2018 ◽  
Vol 12 (6) ◽  
pp. 970-976
Author(s):  
S. O. Adamson ◽  
D. D. Kharlampidi ◽  
G. V. Golubkov ◽  
M. I. Manzhelii ◽  
S. S. Nabiev ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Ground State ◽  
Ab Initio Calculation ◽  
Moment Function ◽  
Oh Radical

Determination of a High Potential Barrier Hindering Internal Rotation from the Ground State Spectrum. The Methylbarrier of Ethylbromide

1985 ◽  
Vol 40 (6) ◽  
pp. 575-587 ◽  
Author(s):  
J. Gripp ◽  
H. Dreizler ◽  
R. Schwarz
Keyword(s):  
Hyperfine Structure ◽  
Internal Rotation ◽  
Potential Barrier ◽  
Ground State ◽  
Rotational Spectrum ◽  
Centrifugal Distortion ◽  
Vibrational Ground State ◽  
Distortion Analysis ◽  
High Potential Barrier

For ethylbromide a determination of the parameters of internal rotation is given derived from the rotational spectrum of the torsional and vibrational ground state. The Br-hyperfine structure is reanalysed with higher precision. As high J transitions were measured a centrifugal distortion analysis was necessary.

AB-INITIO CALCULATION OF CORRELATION EFFECTS IN METALLIC LITHIUM

1993 ◽  
Vol 07 (01n03) ◽  
pp. 258-261
Author(s):  
ANDREA HEILINGBRUNNER ◽  
GERNOT STOLLHOFF
Keyword(s):  
Binding Energy ◽  
Bulk Modulus ◽  
Ab Initio ◽  
Ground State ◽  
Ab Initio Calculation ◽  
Correlation Effects ◽  
Charge Fluctuations ◽  
Hartree Fock ◽  
Metallic Lithium ◽  
Local Operators

We present an ab initio calculation of the correlation effects in metallic lithium. The calculation is carried out based on the use of local operators (Local Ansatz), where correlations are included as corrections to the Hartree-Fock (HF) ground state. We investigate the strength of longer range correlations and their dependance on distance, which allows us to discuss complementary findings to LDA results. The correlation contributions to the binding energy are extracted. The missing longer range correlations can be estimated. Effects of correlations on the bulk modulus, lattice constant and charge fluctuations are analysed. The structural phases of Li with bcc- and fcc-symmetry are compared.

Rotational Spectrum of cis-HS3D

1992 ◽  
Vol 47 (10) ◽  
pp. 1091-1093 ◽  
Author(s):  
M. Liedtke ◽  
A. H. Saleck ◽  
J. Behrend ◽  
G. Winnewisser ◽  
R. Klünsch ◽  
...  
Keyword(s):  
Ground State ◽  
Rotational Spectrum ◽  
Frequency Range ◽  
Rotational Constants ◽  
Vibrational Ground State ◽  
Q 30

AbstractThe rotational spectrum of HS3D in the vibrational ground state has been measured in the frequency range between 75 and 293 GHz. Up to now, about 180 Q-, 30 P-, and 70 R-branch c-type transitions have been identified. The preliminary rotational constants of the species observed support the cis-conformation established earlier from the H2S3 rotational spectrum.

Ab-initio Calculation on Methylnitrenium Ion (CH3NH)+

1974 ◽  
Vol 29 (5) ◽  
pp. 832 ◽  
Author(s):  
R. Gunde ◽  
A. Ažman
Keyword(s):  
Triplet State ◽  
Ab Initio ◽  
Ground State ◽  
Ab Initio Calculation ◽  
Triplet States ◽  
Singlet And Triplet States

Abstract Ab initio calculation were carried out on the singlet and triplet states of the methylnitrenium ion. The triplet state is the ground state for all values of angle at nitrogen.

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