J 2009

Theoretical study of the helio hydrogen cyanide dication HeCNH2+

HUBAČ, Ivan and Milan UHLÁR

Basic information

Original name

Theoretical study of the helio hydrogen cyanide dication HeCNH2+

Authors

HUBAČ, Ivan and Milan UHLÁR

Edition

MOLECULAR PHYSICS, GB - Spojené království Velké Británie a, 2009, 1362-3028

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10301 Atomic, molecular and chemical physics

Confidentiality degree

není předmětem státního či obchodního tajemství

Organization unit

Faculty of Philosophy and Science in Opava

DOI

http://dx.doi.org/10.1080/00268970903268085

UT WoS

000271812400007

Keywords in English

helio hydrogen cyanide, HeCNH2?, inert gas molecules, interstellar molecules, MP2, CCSD, CCSD(T), CASSCF, CASPT2

Tags

UF

Tags

International impact, Reviewed

Links

MSM4781305903, plan (intention).
Změněno: 27/1/2021 15:53, Mgr. Pavlína Jalůvková

Abstract

V originále

The structure and stability of the helio hydrogen cyanide molecular ion, HeCNH2+, is investigated by standard quantum chemical methods. Single reference calculations are carried out using second-order perturbation theory (MP2), the coupled cluster expansion in the CCSD approximation, and the hybrid approach using a perturbative estimate of the triple excitation energy component designated CCSD(T). Multireference calculations using a complete active space (CASSCF) and a second-order perturbation theory estimate of correlation effects (CASPT2) are reported.
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