The CNDO approximation in the Green's function method for VIP calculation
Abstract By introducing a CNDO adapted approximation into an appropriate irreducible interaction part a simple formula for calculation of vertical ionization potentials (VIP's) is derived. The method is applied to the molecules F2, HF, C2F4, CH2F2, BF3, CH3F, CF4.
| Published in: | Theoretical chemistry accounts : theory, computation, and modeling, Vol. 52 (1979), p. 103-111 |
|---|---|
| Other Involved Persons: | ; |
| Format: | electronic Article |
| Language: | English |
| ISSN: | 1432-2234 |
| Item Description: | Copyright: Copyright 1979 Springer-Verlag |
| Physical Description: | Online-Ressource |
| Subjects: | |
| QR Code: | Show QR Code |
|
Published in: Theoretical chemistry accounts : theory, computation, and modeling, Vol. 52 (1979), p. 103-111 |
|
Further Information: http://dx.doi.org/10.1007/BF00634786 (National Licence) |