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51

AB initio vibrational analysis of the Schumann—Runge bands and the neighboring absorption region of molecular oxygen

Robert J. Buenker, Sigrid D. Peyerimhoff, Miljenko Perić

Journal:

Chemical Physics Letters

Year:

1976

Language:

english

File:

PDF, 732 KB

english, 1976

52

All-valence-electron CI treatment of the electronic spectrum of trans-butadiene

Robert J. Buenker, S. Shih, S.D. Peyerimhoff

Journal:

Chemical Physics Letters

Year:

1976

Language:

english

File:

PDF, 941 KB

english, 1976

53

Configuration interaction calculation of the potential curves for the C3 molecule in its ground and lowest-lying Πu states

J. Perić-Radić, J. Römelt, S.D. Peyerimhoff, R.J. Buenker

Journal:

Chemical Physics Letters

Year:

1977

Language:

english

File:

PDF, 648 KB

english, 1977

54

All-electron CI calculations for core-ionized, core-valence excited and shake-up states of N2

Werner Butscher, Robert J. Buenker, Sigrid D. Peyerimhoff

Journal:

Chemical Physics Letters

Year:

1977

Language:

english

File:

PDF, 902 KB

english, 1977

55

Configuration interaction calculations for the N2 molecule and its three lowest dissociation limits

Werner Butscher, Shing-Kuo Shih, Robert J. Buenker, Sigrid D. Peyerimhoff

Journal:

Chemical Physics Letters

Year:

1977

Language:

english

File:

PDF, 578 KB

english, 1977

56

Ab initio CI study of the stability and electronic spectrum of the HOCl molecule

Gerhard Hirsch, Pablo J. Bruna, Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Chemical Physics Letters

Year:

1977

Language:

english

File:

PDF, 732 KB

english, 1977

57

Theoretical study of the geometry and spectrum of the HS2 radical

A.B. Sannigrahi, S.D. Peyerimhoff, R.J. Buenker

Journal:

Chemical Physics Letters

Year:

1977

Language:

english

File:

PDF, 795 KB

english, 1977

58

Theoretical study of the vertical electronic spectrum of NO2

Shing-Kuo Shih, Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Chemical Physics Letters

Year:

1977

Language:

english

File:

PDF, 653 KB

english, 1977

59

Potential curves for dissociative electron attachment of CFCl3

Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Chemical Physics Letters

Year:

1979

Language:

english

File:

PDF, 567 KB

english, 1979

60

Theoretical study of the electronically excited states of the HNSi molecule

Roderich Preuss, Robert J. Buenker, Sigrid D. Peyerimhoff

Journal:

Chemical Physics Letters

Year:

1979

Language:

english

File:

PDF, 405 KB

english, 1979

61

A theoretical study of the bound electronic states of the C−2 negative ion

Monika Zeitz, Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Chemical Physics Letters

Year:

1979

Language:

english

File:

PDF, 612 KB

english, 1979

62

The ground state of the CN+ ion: a multi-reference Ci study

Pablo J. Bruna, Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Chemical Physics Letters

Year:

1980

Language:

english

File:

PDF, 642 KB

english, 1980

63

Ab initio potential surface for ozone decomposition

James S. Wright, Shing-kuo Shih, Robert J. Buenker

Journal:

Chemical Physics Letters

Year:

1980

Language:

english

File:

PDF, 475 KB

english, 1980

64

Theoretical study of the electronic transition moments for the d3Πg-a3Πu (SWAN) and e3Πg-a3Πu (Fox-Herzberg) bands in C2

Cary F. Chabalowski, Robert J. Buenker, Sigrid D. Peyerimhoff

Journal:

Chemical Physics Letters

Year:

1981

Language:

english

File:

PDF, 740 KB

english, 1981

65

Ab initio configuration interaction study of the X3ϵ−, a1Δ and b1ϵ+ states of so and S2

Giannoula Theodorakopoulos, S.D Peyerimhoff, Robert J Buenker

Journal:

Chemical Physics Letters

Year:

1981

Language:

english

File:

PDF, 573 KB

english, 1981

66

Investigation of electron correlation on the theoretical prediction of zero-field splittings of 2Π molecular states

Bernd A. Hess, Robert J. Buenker, Christel M. Marian, Sigrid D. Peyerimhoff

Journal:

Chemical Physics Letters

Year:

1982

Language:

english

File:

PDF, 276 KB

english, 1982

67

Potential energy surfaces for the photodissociation H2O→O(1Dg + H2(X1Σ+g)

Giannoula Theodorakopoulos, Cleanthes A. Nicolaides, Robert J. Buenker, Sigrid D. Peyerimhoff

Journal:

Chemical Physics Letters

Year:

1982

Language:

english

File:

PDF, 531 KB

english, 1982

68

Comparison of perturbatively corrected MRD CI results with a full CI treatment of the BH ground state

Peter G. Burton, Robert J. Buenker, Pablo J. Bruna, Sigrid D. Peyerimhoff

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 681 KB

english, 1983

69

Ab initio study of the Renner-Teller effect in 1Δg state of CH2

Miljenko Perić, Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Chemical Physics Letters

Year:

1984

Language:

english

File:

PDF, 399 KB

english, 1984

70

Bending potentials for H2O in the ground and the first six singlet excited states

Giannoula Theodorakopoulos, Ioannis D. Petsalakis, Robert J. Buenker, Sigrid D. Peyerimhoff

Journal:

Chemical Physics Letters

Year:

1984

Language:

english

File:

PDF, 354 KB

english, 1984

71

The effect of bond functions on molecular dissociation energies

James S. Wright, Robert J. Buenker

Journal:

Chemical Physics Letters

Year:

1984

Language:

english

File:

PDF, 503 KB

english, 1984

72

An ab initio study of the rotation—vibration energy levels of GeH2 in the X̃1A1 state

Philip R. Bunker, Robin A. Phillips, Robert J. Buenker

Journal:

Chemical Physics Letters

Year:

1984

Language:

english

File:

PDF, 358 KB

english, 1984

73

Potential surfaces and vibronic coupling for the conical intersection of the Ã2A1 and B̃2B2 states of NH2

Carlo Petrongolo, Robert J. Buenker, Sigrid D. Peyerimhoff

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 362 KB

english, 1985

74

Ab initio MRD CI calculation of the zero-field splitting of the 2Π ground state of the CBr molecule

Bernd A. Hess, Praphull Chandra, Robert J. Buenker

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 322 KB

english, 1985

75

An ab initio study of the rotation—vibration energy levels of GeH2 in the ā3B1 state

R.A. Phillips, R.J. Buenker, R. Beardsworth, P.R. Bunker, Per Jensen, W.P. Kraemer

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 300 KB

english, 1985

76

The ab initio calculation of the band origin and vibrational frequencies of the Ã-X̃ system of HNCl using the non-rigid bender hamiltonian

P.R. Bunker, David B. Knowles, Britta L. Schürmann, Robert J. Buenker

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 416 KB

english, 1987

77

Factors involved in the accurate calculation of oscillator strengths: the A1B1-X1A1 transition of H2O

Robin A. Phillips, Robert J. Buenker

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 466 KB

english, 1987

78

Theoretical investigation of the character of the electronic states of H2O along a linear dissociation path leading to OH + H

G. Theodorakopoulos, I.D. Petsalakis, R.J. Buenker

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 463 KB

english, 1987

79

Non-adiabatic interactions between the C 2Σ+ and D 2Σ+ electronic states of HeH

G. Theodorakopoulos, I.D. Petsalakis, R.J. Buenker

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 349 KB

english, 1988

80

Ab initio calculations of the electronic transition moments and radiative lifetimes in some BN band systems

K. Bhanuprakash, Robert J. Buenker

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 546 KB

english, 1988

81

An ab initio CI study of the lowest electronic states of the HPF molecule

Britta L. Schürmann, David B. Knowles, Gerhard Hirsch, Robert J. Buenker

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 659 KB

english, 1988

82

An ab initio CI study of the geometry and spectrum of the HSe2 radical

Sachchida N. Rai, Robert J. Buenker, Gerhard Hirsch

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 370 KB

english, 1990

83

Electric dipole transition moments between the 2Σ+u and 2Σ+g states of the He+2 ion

Aristophanes Metropoulos, Yan Li, Gerhard Hirsch, Robert J. Buenker

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 526 KB

english, 1992

84

Use of relativistic core potentials to compute potential curves and lifetimes of low-lying states of arsenic fluoride

Heinz-Peter Liehermann, Ihsan Boustani, Sachchida N. Rai, Aleksey B. Alekseyev, Gerhard Hirsch, Robert J. Buenker

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 798 KB

english, 1993

85

Theoretical study of line broadening in the (3sσ) 3Πg vibrational levels of the O2 molecule employing a diabatic CI representation

Yan Li, Michael Honigmann, Gerhard Hirsch, Robert J. Buenker

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 723 KB

english, 1993

86

Electronic states and radiative transitions in LiAr

Jian-ping Gu, Gerhard Hirsch, Robert J. Buenker, Ioannis D. Petsalakis, Giannoula Theodorakopoulos, Ming-bao Huang

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 577 KB

english, 1994

87

Ab initio configuration interaction study of the electronic spectrum of SiH+

Abani B. Sannigrahi, Robert J. Buenker, Gerhard Hirsch, Jian-ping Gu

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 498 KB

english, 1995

88

MRD-CI study of the electronic spectrum of Na2Cl

Z.-L. Cai, Gerhard Hirsch, Robert J. Buenker

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 550 KB

english, 1995

89

Ab initio study of the electronic spectrum of the PO2 radical

Z.-L. Cai, Gerhard Hirsch, Robert J. Buenker

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 479 KB

english, 1996

90

Theoretical study of the low-energy BiN spectrum

Aleksey B. Alekseyev, Heinz-Peter Liebermann, Robert J. Buenker, Gerhard Hirsch

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 531 KB

english, 1996

91

Accurate small split-valence 3-21SP and 4-22SP basis sets for the first-row atoms

Alexander V. Mitin, Gerhard Hirsch, Robert J. Buenker

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 524 KB

english, 1996

92

Ab initio study of the photodissociation of ammonia

Ralf Runau, Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Journal of Molecular Spectroscopy

Year:

1977

Language:

english

File:

PDF, 1.36 MB

english, 1977

93

Calculation of wavefunctions and frequencies for noninfinitesimal vibrations: Comparison of various methods using ab initio CI potential curves

Miljenko Perić, Ralf Runau, Joachim Römelt, Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Journal of Molecular Spectroscopy

Year:

1979

Language:

english

File:

PDF, 1.38 MB

english, 1979

94

Calculated potential surfaces for the description of the emission spectrum of the C2H radical

Shing-Kuo Shih, Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Journal of Molecular Spectroscopy

Year:

1979

Language:

english

File:

PDF, 802 KB

english, 1979

95

Theoretical integrated intensities for the 2ν2 and 2ν2-ν2 bands of HCN and DCN

G.C. Lie, Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Journal of Molecular Spectroscopy

Year:

1982

Language:

english

File:

PDF, 554 KB

english, 1982

96

Is there a stable B2Π state for the CNO molecule?

Christel Marian, Bernd A. Hess, Sigrid Schöttke, Robert J. Buenker

Journal:

Journal of Molecular Spectroscopy

Year:

1987

Language:

english

File:

PDF, 549 KB

english, 1987

97

Ab initio investigation of the vibronic structure in the C2H spectrum: Calculation of vibronic energies and wavefunctions for various isotopomers

Miljenko Perić, Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Journal of Molecular Spectroscopy

Year:

1991

Language:

english

File:

PDF, 1.28 MB

english, 1991

98

Ab initio scf and CI study of the ground and excited states of the HN2 radical

K. Vasudevan, S.D. Peyerimhoff, R.J. Buenker

Journal:

Journal of Molecular Structure

Year:

1975

Language:

english

File:

PDF, 953 KB

english, 1975

99

Ab initio study of the structure, isomers and vertical electronic spectrum of the formyl radical HCO

Pablo J. Bruna, Robert J. Buenker, Sigrid D. Peyerimhoff

Journal:

Journal of Molecular Structure

Year:

1976

Language:

english

File:

PDF, 1.23 MB

english, 1976

100

Structure and stability of the HFF and FHF radicals

Roderich Preuß, Sigrid D. Peyerimhoff, Robert J. Buenker

Journal:

Journal of Molecular Structure

Year:

1977

Language:

english

File:

PDF, 791 KB

english, 1977

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