A new theoretical look at the inversion problem in molecules

Papoušek, D.; Špirko, V.

doi:10.1007/bfb0048532

Cited by 56 publications

(10 citation statements)

References 64 publications

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“…The results of the calculations are shown in Table 1 as vca]c (II). It is to be noted that the inversion barrier of 1810 cm"1 of the new calculation is close to that found in [4] and [5], where only limited interaction between inversion motion and other motions was permitted. Further details of the present calculations will be presented in another publica tion.…”

Section: Resultssupporting

confidence: 74%

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An Improved Variational Calculation of the Lower Vibrational Energy Levels of the Ammonia Molecule

Maessen

Bopp

McLaughlin

et al. 1984

Zeitschrift Für Naturforschung A

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Section: Resultssupporting

confidence: 74%

“…The main interest of the cal culation was in the so-called inversion spectrum. In earlier calculations of the inversion spectrum, the inversion motion had either been considered completely separable from the other motions [2] or the interaction between inversion motion and other motions had only been con sidered in a limited manner [3,4].…”

Section: Introductionmentioning

confidence: 99%

An Improved Variational Calculation of the Lower Vibrational Energy Levels of the Ammonia Molecule

Maessen

Bopp

McLaughlin

et al. 1984

Zeitschrift Für Naturforschung A

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“…5 of Ref. 144 ). Szalay and Ortigoso 145 proposed a way to derive the rotation matrix from the Floquet theory 146 .…”

Section: A Determination Of the Reference Configuration In The Internal Axis Systemmentioning

confidence: 88%

“…(2.7) and (3.28) of Refs. 33,144 ) about the x and y axes, respectively. Note that no rotation is required for H 2 O and NH 3 when using the axis system of Ref.…”

Section: A Determination Of the Reference Configuration In The Internal Axis Systemmentioning

confidence: 99%

Derivation of ρ-dependent coordinate transformations for nonrigid molecules in the Hougen–Bunker–Johns formalism

Viglaska

Rey

Nikitin

et al. 2020

The Journal of Chemical Physics

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In this paper, we report a series of transformations for the construction of a Hamiltonian model for nonrigid polyatomic molecules in the framework of the Hougen-Bunker-Johns formalism (HBJ). This model is expressed in normal mode coordinates for small vibrations and in a specific coordinate ρ to describe the large amplitude motion. For the first time, a general procedure linking the "true" curvilinear coordinates to ρ is proposed, allowing to express the potential energy part in the same coordinate representation as the kinetic energy operator, whatever the number of atoms. A Lie group-based method is also proposed for the derivation of the reference configuration in the internal axis system. This work opens new perspectives for future high-resolution spectroscopic studies of nonrigid, medium-sized molecules using HBJ-type Hamiltonians. Illustrative examples and computation of vibrational energy levels on semirigid and nonrigid molecules are given to validate this method.

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“…Die Inversionsbarriere des dreibindigen Phosphors ist wesentlich liohrr als die des dreibindigen Stickstoffs [47]. Ein Nachweis der Inversion mit Hilfe der dyniimischen KMR-Spektroskopie gelingt nur dann, M elin die Barriere durch Einbau drs Phosphors in ein Kreuzungspunkte der zu der Achse parallelen Liuien.…”

Section: Phosphorinoersionunclassified

NMR‐Spektroskopie an phosphororganischen Verbindungen — Beiträge zur Molekülstruktur

Zschunke

1989

Zeitschrift fuer Chemie

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1991 a) Micheel, P.; Klerner, A.; Nolte, M.; Nordiek, II.; Tork, L.; W'estermann, H.: Chem. Ber. 90 (1957) 1612; b) Micheel, F.; Tork, L.: Chem. Ber. 93 (1960) 1013 [loo] Hall, L. D.; Manville, J . F.; Bhacca, N . 8.: Canad. J. Chem. 47 (1) (1969) 1 [loll Klemer, A.; Ridder, I.; Drabhugen, G.: Chem. Ber. 9G (19C3) 19iG [lo?] Hall, L. D.; Johnson, 11. N.; Foster, A . B.; Westwood, J . H.: Canad. J. Chem. 49 (1971) 236 "31 Barford, A. D.; Poster, A . B.; Westwood, J . H.; Hall, L. D.; Johnson, R. N.: Carbohydr. Res. 19 (1971) 49 [lo41 Bessell, E. M.; Foster, A . B.; Westwood, J . H.; Hall, L. D.; Johnson, R. N.: Carbohvdr. Res. [l06] Micheel, P.; WuZjf, H.:"Chem. Ber. 89 (195G) 1621 [129 [130 [lo61 Micheel, F.; Michaelis, E.: Chem. Ber. 91 (1968) 188 [London] C 19GG,912 [114] Heyerich, B.; Bauerlein, K.; Wiegand, F.: Liebigs Ann. Chem. 447 (1926) 27 [115] Micheel, F.; Klemer, A.: Chem. Ber. S5 (195:') 187 [11G] Micheel, P.; Klemer, A.; Flitsch, R.: Chcm. Ber. 91 ( 1 9 3 ) 663 [lli] Hicheel, F.; Klenzer, A.; Baum, G.: Cliem. Bcr. 88 (1955) 4i6 [118] Kent, P. W.; Dimitrijevich, S. D.: J. Fluorine Chcm. 10 (197i) 45.5 [119] OEah, G. A.; Welch, J . T.; Vankar, Y . D.; Nojima, 31.; Kere-Xes, I.; Ohh, J . A.: J. org. Chem. 44 (19i9) 3872 [120] Szarek, W . A.; Grynkiewicz, G.; Doboszewski, B.; IIay, G. W . ' Chem. Letters 1984, 1751 [ l d l ] Hayashi, M.; lfashimoto, 8.; Noyori, R.: Chcm. Letters 1984, li47 [I221 a) Miethchen, R.; Kolp, C.; Koklheim, K.; Peters, I].: 6. Europaisches Kohlenhydratsymposium vom 2L2.5. August 1989, Prag, Poster b) Peters, D.; Kolp, G.; Holz, J.; Miethchen, R.: X. Meeting on Organic Chemistry 15th-17th September 1989, Hamburg, Vortrag c) Miethchen, 11.; Kolp, G.; Peters, D.; Ilolz, J.: 2. Chem. 30 (1990), im Druck [123] Taylor, N . F.; Childs, R. R.; Brunt, R. V.: Chem. and Ind. 1964, 928 [124] Johannson, I.; Lindb~rg, B.: Carboliydr. Res. 1 (196G) Xi7 [126] a) Picg, D.; Anker, D.: J. Carbohydr. Chem. 4 (1) (1986) 113 ; b) Picq, D.; Anker, D.; Rousset, C.; Luurent, A.: Tetrahedron Letters [London] 24 (1983) 5619 [l%] Kent, P. If' .; Barnett, J . E . G.: Tetrahedron [London] Suppl. 7 (19GG) 69 [I271 Wood, K . R.; Kent, P. W.: J. chem. SOC. [London] C 1967, 2222 [128] Jliethchen, R.; Petrrs, D.; Scheuch, E.; Hildebrandt, J.: Z. Chem. 29 (1989) 186 Bols, M.; Lundt, I.: Acta chem. scnnd. B 1989, im Druck Miethchen, R.; Holz, J.; Peters, D.: Z. Chem. 29 (1989) 420 Krirpel, V . A,; Vinogradov, E. 8.; Mort, A. J.: Advances Carbohydr. Chem. Biochem. 47 (1989) lG7 a) Defaye, J.; Gudelle, A.; Pedersen, C.: 6. The paper demonstrates the use of NJIR-spectroscopy of organic phosphorus compounds for the detailed description of the rnoleculur structure in the liquid state. I t gives special emphasis to the application of 31P-coupling constants in solving stereochemical problem. Anlexumple is the estimation of the conformations and of the relative configuration of phosphorheterocycles. The N M R-detection of intramoleculur mobility is dernonstrated on Berry process of (CH,),NPP4, bond-fluctuation of Li,P,, ph...

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A new theoretical look at the inversion problem in molecules

Cited by 56 publications

References 64 publications

An Improved Variational Calculation of the Lower Vibrational Energy Levels of the Ammonia Molecule

An Improved Variational Calculation of the Lower Vibrational Energy Levels of the Ammonia Molecule

Derivation of ρ-dependent coordinate transformations for nonrigid molecules in the Hougen–Bunker–Johns formalism

NMR‐Spektroskopie an phosphororganischen Verbindungen — Beiträge zur Molekülstruktur

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