Theoretical study of the helio hydrogen cyanide dication HeCNH2+

@article{46165,
   author = {Hubač, Ivan and Uhlár, Milan},
   article_location = {GB - Spojené království Velké Británie a},
   article_number = {21},
   doi = {http://dx.doi.org/10.1080/00268970903268085},
   keywords = {helio hydrogen cyanide, HeCNH2?, inert gas molecules, interstellar molecules, MP2, CCSD, CCSD(T), CASSCF, CASPT2},
   language = {eng},
   issn = {1362-3028},
   journal = {MOLECULAR PHYSICS},
   title = {Theoretical study of the helio hydrogen cyanide dication HeCNH2+},
   volume = {107},
   year = {2009}
}

TY  - JOUR
ID  - 46165
AU  - Hubač, Ivan - Uhlár, Milan
PY  - 2009
TI  - Theoretical study of the helio hydrogen cyanide dication HeCNH2+
JF  - MOLECULAR PHYSICS
VL  - 107
IS  - 21
SN  - 13623028
KW  - helio hydrogen cyanide, HeCNH2?, inert gas molecules, interstellar molecules, MP2, CCSD, CCSD(T), CASSCF, CASPT2
N2  - 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.
ER  - 

HUBAČ, Ivan and Milan UHLÁR. Theoretical study of the helio hydrogen cyanide dication HeCNH2+. \textit{MOLECULAR PHYSICS}. GB - Spojené království Velké Británie a, 2009, vol.~107, No~21, 8 pp. ISSN~1362-3028. Available from: https://dx.doi.org/10.1080/00268970903268085.