Molecules under external electric field: On the changes in the electronic structure and validity limits of the theoretical predictions

• Published in: Journal of computational chemistry Vol. 39; no. 20; pp. 1561 - 1567
• Main Authors: Pansini, F. N. N., de Souza, F. A. L., Campos, C. T.
• Format: Journal Article
• Language: English
• Published: United States Wiley Subscription Services, Inc 30.07.2018
• Subjects: ab initio calculation; Diatomic molecules; electric field; Electric fields; electric response properties; Electronic structure; Energy gap; Molecular chains; Molecular orbitals; spin state transition; Spin transition; Taylor series; ab initio calculation; electric field; spin state transition; electric response properties

A detailed analysis of the electronic structure of the ground and first excited spin state of three diatomic molecules ( N2, BH and CO) under static applied electric field is performed at CCSD(T), DFT, MRCI and MRCI(Q) levels of theory. Our findings have revealed that by boosting the applied field o...