Detailed Information on Publication Record
2009
Theoretical study of the helio hydrogen cyanide dication HeCNH2+
HUBAČ, Ivan and Milan UHLÁRBasic 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
UT WoS
000271812400007
Keywords in English
helio hydrogen cyanide, HeCNH2?, inert gas molecules, interstellar molecules, MP2, CCSD, CCSD(T), CASSCF, CASPT2
Tags
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.