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@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.
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