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A multiplepurpose instrument
Core and Valence Electrons in AtombyAtom Descriptions
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activation angle applications approach approximation atoms bands basis set bond calculations CCSD charge Chem chemical Chemistry close complexes computed connected considered contributions convergence coordinates corrections correlation corresponding coupling density functional dependent determined discussed effects electron elements energy equations example exchange excited expected experimental expressed fact Figure geometry give given ground Hamiltonian hybridization hydrogen important increases integrals interaction involving Italy kcal mol kinetic Lett matrix mechanics methods molecular molecule obtained operator orbitals pair parameters particles performed Phys physical polarity possible potential potential energy predicted present problem procedure properties proton quantum quantum mechanics reaction recently reference represented requires respect separation shows single solvent space stability structure Table theoretical theory transfer transition values wave function