S P Bhattacharyya
Articles written in Journal of Chemical Sciences
Volume 90 Issue 5 October 1981 pp 407-415 Physical and Theoretical
The effect of replacing the hydrogen atoms in thioformaldehyde by halogen atoms (F, Cl) on the ionisation potential of the non-bonding electron is analysed by using the Hellman-Feynman theorem, regarding the nuclear charge of the substituent as a parameter in the many-electron Hamiltonian. The trends predicted by our theory nicely agree with the relevant ionisation potentials computed either by applying Koopmans’ theorem or by the Δ
Volume 99 Issue 1-2 August 1987 pp 83-89
The dipole moment function of a diatomic molecule may be viewed as a continuous collective coordinate which encodes a lot of information about sharing of electrons between the atoms concerned. By its very nature it takes cognizance of certain many-body effects and should shape the constrained wavefunction or the one electron density in much the same way as would explicit inclusion of the same many-body effects. A case study of the problem with lithium hydride as the model system has been presented and the long range behaviour of the constrained density analysed. The spectrum of the constrained Fock operator is compared with that of the unconstrained one.
Volume 105 Issue 3 June 1993 pp 195-208 Physical and Theoretical
Gas phase proton affinities of formaldehyde and fluoroformaldehyde in the ground,1,3
Volume 109 Issue 1 February 1997 pp 61-70 Physical And Theoretical
Quantum chemical valence parameters of several carbonyl molecules in the ground and excited states are calculated by invoking the INDO-orthogonal gradient method in an MC-SCF framework. These parameters are then used to construct state-specific structural descriptions of these molecules in terms of superposition of several canonical structures. Photochemical reactivities of some of these molecules are sought to be explained on the basis of the picture that emerges.
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