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A theoretical study of the CH 2 N isomers: Molecular structure and energetics
Author(s) -
Puzzarini Cristina
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22675
Subject(s) - chemistry , extrapolation , coupled cluster , basis set , energetics , computational chemistry , cluster (spacecraft) , electronic correlation , quantum chemistry , fragment (logic) , molecule , density functional theory , thermodynamics , physics , organic chemistry , mathematics , algorithm , mathematical analysis , supramolecular chemistry , computer science , programming language
Molecular structure and energetics of the four isomers of CH 2 N, namely H 2 CN, trans ‐HCNH, cis ‐HCNH, and H 2 NC, have been investigated by means of a highly accurate level of theory, i.e., using the coupled cluster method in conjunction with correlation consistent basis sets ranging in size from triple to sextuple zeta. Extrapolation to the complete basis set limit, higher excitations in the cluster operator as well as core correlation and relativistic effects have been considered. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110:2483–2494, 2010