Molecular structure and energetics of the four isomers of CH2N, namely H2CN, trans-HCNH, cis-HCNH, and H2NC, 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.
A theoretical study of the CH2N isomers: molecular structure and energetics / C. Puzzarini. - In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - ISSN 0020-7608. - STAMPA. - 110:(2010), pp. 2483-2494. [10.1002/qua.22675]
A theoretical study of the CH2N isomers: molecular structure and energetics
PUZZARINI, CRISTINA
2010
Abstract
Molecular structure and energetics of the four isomers of CH2N, namely H2CN, trans-HCNH, cis-HCNH, and H2NC, 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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
