A correlated ab initio study of the Ã2Π ← Χ̃ 2Σ+ transition in MgCCH

David E. Woon

doi:10.1016/S0009-2614(97)00636-2

A correlated ab initio study of the Ã²Π ← Χ̃ ²Σ⁺ transition in MgCCH

Research output: Contribution to journal › Article

Abstract

The Ã²Π ← Χ̃ ²Σ⁺ transition in MgCCH was studied with correlation consistent basis sets and single-and multireference correlation methods. The Ã²Π excited state was characterized in detail; the Χ̃ ²Σ⁺ ground state has been described elsewhere recently. The estimated complete basis set (CBS) limits for valence correlation, including zero-point energy corrections, are 22668, 23191, and 22795 cm^-1 for the RCCSD(T), MRCI, and MRCI + Q methods, respectively. A core-valence correction of + 162 cm^-1 shifts the RCCSD(T) value to 22830 cm^-1, in good agreement with the experimental result of 22807 cm^-1.

Original language	English (US)
Pages (from-to)	299-305
Number of pages	7
Journal	Chemical Physics Letters
Volume	274
Issue number	1-3
DOIs	https://doi.org/10.1016/S0009-2614(97)00636-2
State	Published - Aug 1 1997
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Access to Document

10.1016/S0009-2614(97)00636-2

Fingerprint Dive into the research topics of 'A correlated ab initio study of the Ã2Π ← Χ̃ 2Σ+ transition in MgCCH'. Together they form a unique fingerprint.

Cite this

Woon, D. E. (1997). A correlated ab initio study of the Ã²Π ← Χ̃ ²Σ⁺ transition in MgCCH. Chemical Physics Letters, 274(1-3), 299-305. https://doi.org/10.1016/S0009-2614(97)00636-2

@article{98b494aad61440dd8b690f8466b7226b,

title = "A correlated ab initio study of the {\~A}2Π ← {\~Χ} 2Σ+ transition in MgCCH",

abstract = "The {\~A}2Π ← {\~Χ} 2Σ+ transition in MgCCH was studied with correlation consistent basis sets and single-and multireference correlation methods. The {\~A}2Π excited state was characterized in detail; the {\~Χ} 2Σ+ ground state has been described elsewhere recently. The estimated complete basis set (CBS) limits for valence correlation, including zero-point energy corrections, are 22668, 23191, and 22795 cm-1 for the RCCSD(T), MRCI, and MRCI + Q methods, respectively. A core-valence correction of + 162 cm-1 shifts the RCCSD(T) value to 22830 cm-1, in good agreement with the experimental result of 22807 cm-1.",

author = "Woon, {David E.}",

year = "1997",

month = aug,

day = "1",

doi = "10.1016/S0009-2614(97)00636-2",

language = "English (US)",

volume = "274",

pages = "299--305",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "1-3",

}

TY - JOUR

T1 - A correlated ab initio study of the Ã2Π ← Χ̃ 2Σ+ transition in MgCCH

AU - Woon, David E.

PY - 1997/8/1

Y1 - 1997/8/1

N2 - The Ã2Π ← Χ̃ 2Σ+ transition in MgCCH was studied with correlation consistent basis sets and single-and multireference correlation methods. The Ã2Π excited state was characterized in detail; the Χ̃ 2Σ+ ground state has been described elsewhere recently. The estimated complete basis set (CBS) limits for valence correlation, including zero-point energy corrections, are 22668, 23191, and 22795 cm-1 for the RCCSD(T), MRCI, and MRCI + Q methods, respectively. A core-valence correction of + 162 cm-1 shifts the RCCSD(T) value to 22830 cm-1, in good agreement with the experimental result of 22807 cm-1.

AB - The Ã2Π ← Χ̃ 2Σ+ transition in MgCCH was studied with correlation consistent basis sets and single-and multireference correlation methods. The Ã2Π excited state was characterized in detail; the Χ̃ 2Σ+ ground state has been described elsewhere recently. The estimated complete basis set (CBS) limits for valence correlation, including zero-point energy corrections, are 22668, 23191, and 22795 cm-1 for the RCCSD(T), MRCI, and MRCI + Q methods, respectively. A core-valence correction of + 162 cm-1 shifts the RCCSD(T) value to 22830 cm-1, in good agreement with the experimental result of 22807 cm-1.

UR - http://www.scopus.com/inward/record.url?scp=0031206466&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0031206466&partnerID=8YFLogxK

U2 - 10.1016/S0009-2614(97)00636-2

DO - 10.1016/S0009-2614(97)00636-2

M3 - Article

C2 - 11541845

AN - SCOPUS:0031206466

VL - 274

SP - 299

EP - 305

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-3

ER -