(Q51611829)

English

Calculation of IR frequencies and intensities in electrical and mechanical anharmonicity approximations: application to small water clusters.

scientific article published in July 2010

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scholarly article

1 reference

Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20649303

Calculation of IR frequencies and intensities in electrical and mechanical anharmonicity approximations: application to small water clusters. (English)

1 reference

Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20649303

author name string

D Bégué

1

1 reference

Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20649303

I Baraille

2

1 reference

Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20649303

P A Garrain

3

1 reference

Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20649303

A Dargelos

4

1 reference

Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20649303

T Tassaing

5

1 reference

Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20649303

language of work or name

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publication date

1 July 2010

1 reference

Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20649303

Journal of Chemical Physics

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Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20649303

133

1 reference

Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20649303

3

1 reference

Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20649303

034102

1 reference

Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20649303

Infrared intensity in small ammonia and water clusters

1 reference

https://api.crossref.org/works/10.1063%2F1.3457482

21 January 2018

A comparison of two methods for selecting vibrational configuration interaction spaces on a heptatomic system: ethylene oxide

1 reference

https://api.crossref.org/works/10.1063%2F1.3457482

21 January 2018

Vibrational coupled cluster theory with full two-mode and approximate three-mode couplings: the VCC[2pt3] model.

1 reference

https://api.crossref.org/works/10.1063%2F1.3457482

21 January 2018

The water trimer

1 reference

https://api.crossref.org/works/10.1063%2F1.3457482

21 January 2018

New Formulation and Implementation of Vibrational Self-Consistent Field Theory.

1 reference

https://api.crossref.org/works/10.1063%2F1.3457482

21 January 2018

Toward large scale vibrational configuration interaction calculations.

1 reference

https://api.crossref.org/works/10.1063%2F1.3457482

21 January 2018

Automatic derivation and evaluation of vibrational coupled cluster theory equations.

1 reference

https://api.crossref.org/works/10.1063%2F1.3457482

21 January 2018

Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer

1 reference

https://api.crossref.org/works/10.1063%2F1.3457482

21 January 2018

New ab initio potential energy surface and the vibration-rotation-tunneling levels of (H2O)2 and (D2O)2.

1 reference

https://api.crossref.org/works/10.1063%2F1.3457482

21 January 2018

MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces.

1 reference

https://api.crossref.org/works/10.1063%2F1.3457482

21 January 2018

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

1 reference

https://api.crossref.org/works/10.1063%2F1.3457482

21 January 2018

Water: From Clusters to the Bulk

1 reference

https://api.crossref.org/works/10.1063%2F1.3457482

21 January 2018

Prediction of accurate anharmonic experimental vibrational frequencies for water clusters, (H2O)n, n=2-5.

1 reference

https://api.crossref.org/works/10.1063%2F1.3457482

21 January 2018

Full-dimensional, ab initio potential energy and dipole moment surfaces for water.

1 reference

https://api.crossref.org/works/10.1063%2F1.3457482

21 January 2018

Calculation of vibrational infrared intensities and Raman activities using explicit anharmonic wave functions.

1 reference

https://api.crossref.org/works/10.1063%2F1.3457482

21 January 2018

On the cluster composition of supercritical water combining molecular modeling and vibrational spectroscopic data.

1 reference

https://api.crossref.org/works/10.1063%2F1.3457482

21 January 2018

Assessment of various density functionals and basis sets for the calculation of molecular anharmonic force fields

1 reference

https://api.crossref.org/works/10.1063%2F1.3457482

21 January 2018

Structures, energies, vibrational spectra, and electronic properties of water monomer to decamer

1 reference

https://api.crossref.org/works/10.1063%2F1.3457482

21 January 2018

The anharmonic force field of ethylene, C2H4, by means of accurate ab initio calculations

1 reference

https://api.crossref.org/works/10.1063%2F1.3457482

21 January 2018

Characterization of a cage form of the water hexamer

1 reference

https://api.crossref.org/works/10.1063%2F1.3457482

21 January 2018

Identifiers

10.1063/1.3457482

1 reference

Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20649303

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20649303

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