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- Title
Is high electric field capable of selectively inducing a covalent-like bond between polar and non-polar molecular species?
- Authors
Rai, Dhurba; Kulkarni, Anant D.; Gejji, Shridhar P.; Pathak, Rajeev K.
- Abstract
It is demonstrated through the present ab initio theoretical investigation that an external electric field can bring about a phenomenal enhancement in the strength of the bond between water and carbon-dioxide molecules from a van der Waals type (binding energy ~0.085 eV), to strong covalent type (binding energy ~7.45 eV), resulting in an exotic molecular complex. The onset of this effect is characterized by an abrupt change in the dipole moment of the composite system at a particular field-value, concomitant with the O–C=O ↔ O=C–O resonance in the CO2 moiety of the complex. This field-induced bond formation is further confirmed by the emergence of a characteristic intermolecular stretching mode (~317 cm−1) in the vibrational response of the system. This exotic bond that exhibits a covalent-like character, which accompanied by a charge-transfer, renders the carbon atom a substantial negative charge.
- Subjects
ELECTRIC fields; CHEMICAL bonds; VAN der Waals forces; CHEMICAL reactions; DIPOLE moments
- Publication
Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, Vol 123, Issue 5/6, p501
- ISSN
1432-881X
- Publication type
Article
- DOI
10.1007/s00214-009-0570-8