Protonic Structure of Molecules. I. Ammonia Molecules

Thomas, Isabell

doi:10.1103/physrev.185.90

“…One could realise it in a linear combination-of-basis-functions manner if that seemed desirable. Of course, given the possible complexities of the potential and the kinetic energy operator, it would be a very tricky task in practice, but it is possible to see how such an approach could be carried through and indeed it has been attempted for ammonia [20] (see also [21,22]). …”

Section: Molecules and Quantum Mechanicsmentioning

confidence: 98%

The Concept of Molecular Structure

Sutcliffe

¹

1990

Atomic Hypothesis and the Concept of Molecular Structure

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Exaggerated anticipatory anxiety is common in social anxiety disorder (SAD). Neuroimaging studies have revealed altered neural activity in response to social stimuli in SAD, but fewer studies have examined neural activity during anticipation of feared social stimuli in SAD. The current study examined the time course and magnitude of activity in threat processing brain regions during speech anticipation in socially anxious individuals and healthy controls (HC). Method Participants (SAD n = 58; HC n = 16) underwent functional magnetic resonance imaging (fMRI) during which they completed a 90s control anticipation task and 90s speech anticipation task.

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“…There have been some efforts directed to first principles computation of molecular structure beyond BOA. Thomas (1969Thomas ( , 1970aThomas ( , b, 1971Thomas ( , 1972Thomas and Joy 1970) performed a pioneering series of electronic and protonic structure computations at the Hartree-Fock level, for a series of second-row hydrides, putting electrons into electronic orbitals and protons into protonic orbitals, separately antisymmetrizing the electronic and protonic wave functions and iterating the Fock equations to self-consistency. Equilibrium bond lengths and bond angles emerge in this picture as peaks in the protonic radial distribution function.…”

Section: Molecular Structure Beyond Boamentioning

confidence: 99%

The chemist’s concept of molecular structure

Sukumar

¹

2008

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Exaggerated anticipatory anxiety is common in social anxiety disorder (SAD). Neuroimaging studies have revealed altered neural activity in response to social stimuli in SAD, but fewer studies have examined neural activity during anticipation of feared social stimuli in SAD. The current study examined the time course and magnitude of activity in threat processing brain regions during speech anticipation in socially anxious individuals and healthy controls (HC). Method Participants (SAD n = 58; HC n = 16) underwent functional magnetic resonance imaging (fMRI) during which they completed a 90s control anticipation task and 90s speech anticipation task.

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“…The need for developing new methods gOing beyond the traditional BO approximation, in which nuclei and electrons are treated more symmetrically, has been stressed recently by several authors. 12,[18][19][20] A realistic and symmetrical approach although clearly highly approximate has been proposed by Thomas 12 and applied in the series of studies on the protonic structure of molecules. 12 ,19,20 It treats equally all the particles of the molecular system (electrons and nuclei) by using the Hartree-Fock-type one-particle approximation in an explicit treatment of both the electronic and nuclear motions.…”

Section: Illustrative Example: Density Functionals Within the N-80mentioning

confidence: 99%

Non-Born–Oppenheimer density functional theory of molecular systems

Capitani

¹

,

Nalewajski

²

,

Parr

³

1982

The Journal of Chemical Physics

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Exaggerated anticipatory anxiety is common in social anxiety disorder (SAD). Neuroimaging studies have revealed altered neural activity in response to social stimuli in SAD, but fewer studies have examined neural activity during anticipation of feared social stimuli in SAD. The current study examined the time course and magnitude of activity in threat processing brain regions during speech anticipation in socially anxious individuals and healthy controls (HC). Method Participants (SAD n = 58; HC n = 16) underwent functional magnetic resonance imaging (fMRI) during which they completed a 90s control anticipation task and 90s speech anticipation task.

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Protonic Structure of Molecules. I. Ammonia Molecules

Cited by 104 publications

References 3 publications

The Concept of Molecular Structure

The Concept of Molecular Structure

The chemist’s concept of molecular structure

Non-Born–Oppenheimer density functional theory of molecular systems

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