Valence‐bond calculations on ZNO and HGO using integrals computed through the semiempirical AM1 method

Miquel Sola; Merce Balcells; Miquel Duran; Agusti Lledos; Juan Bertran

doi:10.1002/qua.560440516

Valence‐bond calculations on ZNO and HGO using integrals computed through the semiempirical AM1 method

Miquel Sola, Merce Balcells, Miquel Duran, Agusti Lledos, Juan Bertran

Department of Chemistry

Research output: Contribution to journal › Article › Research › peer-review

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Abstract

Valence‐bond calculations have been carried out on ZnO and HgO using a basis set of Slatertype atomic orbitals and the one‐ and two‐electron integrals as computed in the semiempirical AM1 molecular orbital method. The zero differential overlap approximation has been used to calculate integrals between atomic orbital Slater determinants using the rules for matrix elements between determinants formed by orthogonal orbitals. Diabatic and adiabatic curves have been analyzed for the two systems, and results compared with molecular orbital AM1 results. © 1992 John Wiley & Sons, Inc. Copyright © 1992 John Wiley & Sons, Inc.

Original language	English
Pages (from-to)	887-895
Journal	International Journal of Quantum Chemistry
Volume	44
Issue number	5
DOIs	https://doi.org/10.1002/qua.560440516
Publication status	Published - 1 Jan 1992

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title = "Valence‐bond calculations on ZNO and HGO using integrals computed through the semiempirical AM1 method",

abstract = "Valence‐bond calculations have been carried out on ZnO and HgO using a basis set of Slatertype atomic orbitals and the one‐ and two‐electron integrals as computed in the semiempirical AM1 molecular orbital method. The zero differential overlap approximation has been used to calculate integrals between atomic orbital Slater determinants using the rules for matrix elements between determinants formed by orthogonal orbitals. Diabatic and adiabatic curves have been analyzed for the two systems, and results compared with molecular orbital AM1 results. {\textcopyright} 1992 John Wiley & Sons, Inc. Copyright {\textcopyright} 1992 John Wiley & Sons, Inc.",

author = "Miquel Sola and Merce Balcells and Miquel Duran and Agusti Lledos and Juan Bertran",

year = "1992",

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T1 - Valence‐bond calculations on ZNO and HGO using integrals computed through the semiempirical AM1 method

AU - Sola, Miquel

AU - Balcells, Merce

AU - Duran, Miquel

AU - Lledos, Agusti

AU - Bertran, Juan

PY - 1992/1/1

Y1 - 1992/1/1

N2 - Valence‐bond calculations have been carried out on ZnO and HgO using a basis set of Slatertype atomic orbitals and the one‐ and two‐electron integrals as computed in the semiempirical AM1 molecular orbital method. The zero differential overlap approximation has been used to calculate integrals between atomic orbital Slater determinants using the rules for matrix elements between determinants formed by orthogonal orbitals. Diabatic and adiabatic curves have been analyzed for the two systems, and results compared with molecular orbital AM1 results. © 1992 John Wiley & Sons, Inc. Copyright © 1992 John Wiley & Sons, Inc.

AB - Valence‐bond calculations have been carried out on ZnO and HgO using a basis set of Slatertype atomic orbitals and the one‐ and two‐electron integrals as computed in the semiempirical AM1 molecular orbital method. The zero differential overlap approximation has been used to calculate integrals between atomic orbital Slater determinants using the rules for matrix elements between determinants formed by orthogonal orbitals. Diabatic and adiabatic curves have been analyzed for the two systems, and results compared with molecular orbital AM1 results. © 1992 John Wiley & Sons, Inc. Copyright © 1992 John Wiley & Sons, Inc.

U2 - 10.1002/qua.560440516

DO - 10.1002/qua.560440516

M3 - Article

SN - 0020-7608

VL - 44

SP - 887

EP - 895

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 5

ER -

Valence‐bond calculations on ZNO and HGO using integrals computed through the semiempirical AM1 method

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