Structural properties and quantum effects in protonated helium clusters. I. The ab initio interaction potential

B. Balta; F. A. Gianturco

doi:10.1016/S0301-0104(00)00037-9

Structural properties and quantum effects in protonated helium clusters. I. The ab initio interaction potential

B. Balta
, F. A. Gianturco

University of Rome La Sapienza
Bogazici University

Araştırma sonucu: Dergiye katkı › Makale › bilirkişi

17 Atıf (Scopus)

Özet

Ab initio calculations are carried out, at various levels of treatment of correlation forces, for the orientation and distance dependence of the interaction between a helium atom and the structure of the ionic core found earlier in protonated He cluster studies, i.e. the linear (HeHHe)⁺ triatomic molecular ion. Several aspects of the potential energy surface are discussed and specific details of the stable configuration analysed. The final energy surface is spline-fitted for further use in the stochastic calculations for the ground vibrational states of the small protonated clusters presented in a following paper. (C) 2000 Elsevier Science B.V.

Orijinal dil	İngilizce
Sayfa (başlangıç-bitiş)	203-213
Sayfa sayısı	11
Dergi	Chemical Physics
Hacim	254
Basın numarası	2-3
DOI'lar	https://doi.org/10.1016/S0301-0104(00)00037-9
Yayın durumu	Yayınlandı - 1 Nis 2000
Harici olarak yayınlandı	Evet

Finansman

The support of the Max-Planck-Gesellschaft, through the award of The Research Prize to FAG, is gratefully acknowledged for financing the stays of both FAG in Göttingen and B.B. in Rome. The calculations were carried out with the financial support of the Italian Ministery of University and Research (MURST) and of the University of Rome Research Grant Committee.

Finansörler
Italian Ministery of University and Research
MURST
Freiwillige Akademische Gesellschaft
Foro Italico University of Rome
Max-Planck-Gesellschaft

Belgeye Erişim

10.1016/S0301-0104(00)00037-9

Diğer Dosyalar ve Linkler

Link to publication in Scopus

Alıntı Yap

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abstract = "Ab initio calculations are carried out, at various levels of treatment of correlation forces, for the orientation and distance dependence of the interaction between a helium atom and the structure of the ionic core found earlier in protonated He cluster studies, i.e. the linear (HeHHe)+ triatomic molecular ion. Several aspects of the potential energy surface are discussed and specific details of the stable configuration analysed. The final energy surface is spline-fitted for further use in the stochastic calculations for the ground vibrational states of the small protonated clusters presented in a following paper. (C) 2000 Elsevier Science B.V.",

author = "B. Balta and Gianturco, \{F. A.\}",

year = "2000",

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doi = "10.1016/S0301-0104(00)00037-9",

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TY - JOUR

T1 - Structural properties and quantum effects in protonated helium clusters. I. The ab initio interaction potential

AU - Balta, B.

AU - Gianturco, F. A.

PY - 2000/4/1

Y1 - 2000/4/1

N2 - Ab initio calculations are carried out, at various levels of treatment of correlation forces, for the orientation and distance dependence of the interaction between a helium atom and the structure of the ionic core found earlier in protonated He cluster studies, i.e. the linear (HeHHe)+ triatomic molecular ion. Several aspects of the potential energy surface are discussed and specific details of the stable configuration analysed. The final energy surface is spline-fitted for further use in the stochastic calculations for the ground vibrational states of the small protonated clusters presented in a following paper. (C) 2000 Elsevier Science B.V.

AB - Ab initio calculations are carried out, at various levels of treatment of correlation forces, for the orientation and distance dependence of the interaction between a helium atom and the structure of the ionic core found earlier in protonated He cluster studies, i.e. the linear (HeHHe)+ triatomic molecular ion. Several aspects of the potential energy surface are discussed and specific details of the stable configuration analysed. The final energy surface is spline-fitted for further use in the stochastic calculations for the ground vibrational states of the small protonated clusters presented in a following paper. (C) 2000 Elsevier Science B.V.

UR - https://www.scopus.com/pages/publications/0034173634

U2 - 10.1016/S0301-0104(00)00037-9

DO - 10.1016/S0301-0104(00)00037-9

M3 - Article

AN - SCOPUS:0034173634

SN - 0301-0104

VL - 254

SP - 203

EP - 213

JO - Chemical Physics

JF - Chemical Physics

IS - 2-3

ER -

Structural properties and quantum effects in protonated helium clusters. I. The ab initio interaction potential

Özet

Finansman

Belgeye Erişim

Diğer Dosyalar ve Linkler

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Alıntı Yap